(1S,12S,14R,15R,16S)-13,15-bis(hydroxymethyl)-16-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-7-ol

• ChemBase编号: 305540
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(ccc2c(c1)c1c([nH]2)[C@H]2N3[C@@H](C1)C([C@H](C2)[C@H]([C@@H]3C)CO)CO)O
• Canonical SMILES: OCC1[C@@H]2Cc3c([C@H]4N2[C@H]([C@@H]([C@H]1C4)CO)C)[nH]c1c3cc(O)cc1
• InChI: InChI=1S/C19H24N2O3/c1-9-14(7-22)11-5-18-19-13(6-17(21(9)18)15(11)8-23)12-4-10(24)2-3-16(12)20-19/h2-4,9,11,14-15,17-18,20,22-24H,5-8H2,1H3/t9-,11+,14-,15?,17-,18-/m0/s1
• InChIKey: LCWCFXWKNADLOU-SLEHXOEMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,12S,14R,15R,16S)-13,15-bis(hydroxymethyl)-16-methyl-3,17-diazapentacyclo[12.3.1.0^2,^1^0.0^4,^9.0^1^2,^1^7]octadeca-2(10),4,6,8-tetraen-7-ol
• IUPAC传统名: (1S,12S,14R,15R,16S)-13,15-bis(hydroxymethyl)-16-methyl-3,17-diazapentacyclo[12.3.1.0^2,^1^0.0^4,^9.0^1^2,^1^7]octadeca-2(10),4,6,8-tetraen-7-ol
• 别名: 10-Hydroxy-19(S),20(R)-dihydroperaksine; 10-Hydroxydihydroperaksine

登记号

• CAS号: 451478-47-0

理论计算性质

• Acid pKa: 9.555351
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.94577336
• LogD (pH = 7.4): 0.5718281
• Log P: 0.8093923
• 摩尔折射率: 92.1764 cm^3
• 极化性: 36.886246 Å^3
• 极化表面积: 79.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder