(2S,7S,15S)-14-[(cyanomethyl)(methyl)amino]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl 2-chloroacetate

• ChemBase编号: 185020
• 分子式: C24H37ClN2O2
• 平均质量: 421.01578
• 单一同位素质量: 420.25435611
• SMILES: [C@@]12(C(C3C([C@@]4([C@H](CC(OC(=O)CCl)CC4)CC3)C)CC2)CCC1N(CC#N)C)C
• Canonical SMILES: N#CCN(C1CCC2[C@]1(C)CCC1C2CC[C@@H]2[C@]1(C)CCC(C2)OC(=O)CCl)C
• InChI: InChI=1S/C24H37ClN2O2/c1-23-10-8-17(29-22(28)15-25)14-16(23)4-5-18-19-6-7-21(27(3)13-12-26)24(19,2)11-9-20(18)23/h16-21H,4-11,13-15H2,1-3H3/t16-,17?,18?,19?,20?,21?,23-,24-/m0/s1
• InChIKey: JOKRPORJXQCDAP-QWDFFXJYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,7S,15S)-14-[(cyanomethyl)(methyl)amino]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl 2-chloroacetate
• IUPAC传统名: (2S,7S,15S)-14-[(cyanomethyl)(methyl)amino]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl 2-chloroacetate

登记号

• PubChem SID: 164240930
• PubChem CID: 16396158

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.447292
• LogD (pH = 7.4): 4.3824368
• Log P: 4.4269047
• 摩尔折射率: 115.3266 cm^3
• 极化性: 45.9746 Å^3
• 极化表面积: 53.33 Å^2
• 可自由旋转的化学键: 5
• 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