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

• ChemBase编号: 184917
• 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)CCCC4)C)CC2)CC[C@@]1(O)CNCCO)C
• Canonical SMILES: OCCNC[C@]1(O)CCC2[C@]1(C)CCC1C2CC[C@@H]2[C@]1(C)CCCC2
• InChI: InChI=1S/C22H39NO2/c1-20-10-4-3-5-16(20)6-7-17-18(20)8-11-21(2)19(17)9-12-22(21,25)15-23-13-14-24/h16-19,23-25H,3-15H2,1-2H3/t16-,17?,18?,19?,20+,21+,22-/m1/s1
• InChIKey: GLWKVBMAXIHLJD-MSWJXISNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240827
• PubChem CID: 16396124

理论计算性质

• Acid pKa: 13.990338
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.265805
• LogD (pH = 7.4): 1.2285254
• Log P: 3.4597387
• 摩尔折射率: 101.868 cm^3
• 极化性: 41.10378 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4
• 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