(2S,7S,15S)-14-(dimethylamino)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-ol

• ChemBase编号: 187023
• 分子式: C21H37NO
• 平均质量: 319.52458
• 单一同位素质量: 319.28751481
• SMILES: [C@@]12(C(C3C([C@@]4([C@@H](CC3)CC(CC4)O)C)CC2)CCC1N(C)C)C
• Canonical SMILES: OC1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CCC2N(C)C)C)C
• InChI: InChI=1S/C21H37NO/c1-20-11-9-15(23)13-14(20)5-6-16-17-7-8-19(22(3)4)21(17,2)12-10-18(16)20/h14-19,23H,5-13H2,1-4H3/t14-,15?,16?,17?,18?,19?,20-,21-/m0/s1
• InChIKey: ZSTQCIVAAMTXKR-SIZRDHNSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,7S,15S)-14-(dimethylamino)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ol
• IUPAC传统名: (2S,7S,15S)-14-(dimethylamino)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ol

登记号

• PubChem SID: 164242933
• PubChem CID: 16396714

理论计算性质

• Acid pKa: 18.296396
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.4373765
• LogD (pH = 7.4): 1.1852474
• Log P: 3.9125035
• 摩尔折射率: 96.358 cm^3
• 极化性: 38.65936 Å^3
• 极化表面积: 23.47 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