2-chloro-N-[(2S,7S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-N-methylacetamide

• ChemBase编号: 183531
• 分子式: C22H36ClNO2
• 平均质量: 381.97974
• 单一同位素质量: 381.24345708
• SMILES: [C@@]12(C(C3C([C@@]4([C@@H](CC3)CC(CC4)O)C)CC2)CCC1N(C(=O)CCl)C)C
• Canonical SMILES: ClCC(=O)N(C1CCC2[C@]1(C)CCC1C2CC[C@@H]2[C@]1(C)CCC(C2)O)C
• InChI: InChI=1S/C22H36ClNO2/c1-21-10-8-15(25)12-14(21)4-5-16-17-6-7-19(24(3)20(26)13-23)22(17,2)11-9-18(16)21/h14-19,25H,4-13H2,1-3H3/t14-,15?,16?,17?,18?,19?,21-,22-/m0/s1
• InChIKey: IMPPITSCOUNNJN-WWINIAGWSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[(2S,7S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-N-methylacetamide
• IUPAC传统名: 2-chloro-N-[(2S,7S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-N-methylacetamide

登记号

• PubChem SID: 164239441
• PubChem CID: 16395730

理论计算性质

• Acid pKa: 18.296396
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6767416
• LogD (pH = 7.4): 3.6767416
• Log P: 3.6767416
• 摩尔折射率: 105.3824 cm^3
• 极化性: 41.983562 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2
• 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