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

• ChemBase编号: 184921
• 分子式: C22H39NO2
• 平均质量: 349.55056
• 单一同位素质量: 349.29807949
• SMILES: [C@@]12(C(C3C([C@@]4([C@@H](CC3)CC(CC4)O)C)CC2)CCC1N(CCO)C)C
• Canonical SMILES: OCCN(C1CCC2[C@]1(C)CCC1C2CC[C@@H]2[C@]1(C)CCC(C2)O)C
• InChI: InChI=1S/C22H39NO2/c1-21-10-8-16(25)14-15(21)4-5-17-18-6-7-20(23(3)12-13-24)22(18,2)11-9-19(17)21/h15-20,24-25H,4-14H2,1-3H3/t15-,16?,17?,18?,19?,20?,21-,22-/m0/s1
• InChIKey: NINCEUANGIAEBE-QBQDPJSNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240831
• PubChem CID: 16396125

理论计算性质

• Acid pKa: 15.593284
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.23693527
• LogD (pH = 7.4): 0.67797977
• Log P: 3.2224014
• 摩尔折射率: 102.6503 cm^3
• 极化性: 41.10378 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds