(2R,15S)-14-cyano-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase编号: 184034
• 分子式: C22H31NO2
• 平均质量: 341.48704
• 单一同位素质量: 341.23547924
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1C#N)C)CC(OC(=O)C)CC2)C
• Canonical SMILES: N#CC1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC(C2)OC(=O)C
• InChI: InChI=1S/C22H31NO2/c1-14(24)25-17-8-10-21(2)15(12-17)4-6-18-19-7-5-16(13-23)22(19,3)11-9-20(18)21/h4,16-20H,5-12H2,1-3H3/t16?,17?,18?,19?,20?,21-,22+/m0/s1
• InChIKey: QUGXMPWNBWSXCH-ALFCRVQISA-N

名称和登记号

名称

• IUPAC标准名: (2R,15S)-14-cyano-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• IUPAC传统名: (2R,15S)-14-cyano-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate

登记号

• PubChem SID: 164239944
• PubChem CID: 16395868

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7508073
• LogD (pH = 7.4): 3.7508073
• Log P: 3.7508073
• 摩尔折射率: 98.3364 cm^3
• 极化性: 38.697987 Å^3
• 极化表面积: 50.09 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: Derivatives & analogs of Natural Compounds