{[(2S,7S,14E,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-ylidene]amino}urea

• ChemBase编号: 187124
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: [C@]12(C3C(C4[C@@](/C(=N/NC(=O)N)/CC4)(CC3)C)CC[C@H]1CC(CC2)O)C
• Canonical SMILES: OC1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CC/C/2=N\NC(=O)N)C)C
• InChI: InChI=1S/C20H33N3O2/c1-19-9-7-13(24)11-12(19)3-4-14-15-5-6-17(22-23-18(21)25)20(15,2)10-8-16(14)19/h12-16,24H,3-11H2,1-2H3,(H3,21,23,25)/b22-17+/t12-,13?,14?,15?,16?,19-,20-/m0/s1
• InChIKey: AIMQMSBWBNRJGW-MGJUOXLBSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,7S,14E,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ylidene]amino}urea
• IUPAC传统名: [(2S,7S,14E,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ylidene]aminourea

登记号

• PubChem SID: 164243034
• PubChem CID: 16396743

理论计算性质

• Acid pKa: 11.892912
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.85689
• LogD (pH = 7.4): 2.8569381
• Log P: 2.8569512
• 摩尔折射率: 97.4086 cm^3
• 极化性: 38.34551 Å^3
• 极化表面积: 87.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds