(1S,2S,4R,5Z,7S,10R,11S,14S,15S)-5-{2-[(1S,2S,4R,5E,7S,10R,11S,14S,15S)-14-hydroxy-2,4,14,15-tetramethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-ylidene]hydrazin-1-ylidene}-2,4,14,15-tetramethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-ol

• ChemBase编号: 128232
• 分子式: C42H68N2O2
• 平均质量: 633.00152
• 单一同位素质量: 632.52807943
• SMILES: C[C@]12[C@@H](CC[C@@H]3[C@@H]1CC[C@@]1(C)[C@H]3CC[C@]1(C)O)C/C(=N/N=C\1/[C@H](C)C[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4CC[C@]3(C)O)C1)/[C@H](C)C2
• Canonical SMILES: C[C@@H]1C[C@@]2(C)[C@H](C/C/1=N\N=C/1\C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]1C)C)CC[C@]1([C@H]4CC[C@]1(C)O)C)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C
• InChI: InChI=1S/C42H68N2O2/c1-25-23-37(3)27(9-11-29-31(37)13-17-39(5)33(29)15-19-41(39,7)45)21-35(25)43-44-36-22-28-10-12-30-32(38(28,4)24-26(36)2)14-18-40(6)34(30)16-20-42(40,8)46/h25-34,45-46H,9-24H2,1-8H3/b43-35-,44-36+/t25-,26-,27+,28+,29-,30-,31+,32+,33+,34+,37+,38+,39+,40+,41+,42+/m1/s1
• InChIKey: POPWFGNRCCUJGU-BVMYNMRHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,4R,5Z,7S,10R,11S,14S,15S)-5-{2-[(1S,2S,4R,5E,7S,10R,11S,14S,15S)-14-hydroxy-2,4,14,15-tetramethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ylidene]hydrazin-1-ylidene}-2,4,14,15-tetramethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ol
• IUPAC传统名: mebolazine
• 别名: Mebolazine

登记号

• CAS号: 3625-07-8
• PubChem SID: 162222541
• PubChem CID: 9571069; 57459771
• 维基百科标题: Mebolazine

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 8.538403
• LogD (pH = 7.4): 8.5384035
• Log P: 8.5384035
• 摩尔折射率: 188.1458 cm^3
• 极化性: 74.96805 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false