(3aR,4aS,8aR,9aR)-3-{[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase编号: 202484
• 分子式: C26H35ClN2O2
• 平均质量: 443.0213
• 单一同位素质量: 442.23870605
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@](C2)(CCCC1=C)C)CN1CCN(c2cc(ccc2C)Cl)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1cc(Cl)ccc1C)C[C@@H]1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C26H35ClN2O2/c1-17-5-4-8-26(3)15-24-20(14-22(17)26)21(25(30)31-24)16-28-9-11-29(12-10-28)23-13-19(27)7-6-18(23)2/h6-7,13,20-22,24H,1,4-5,8-12,14-16H2,2-3H3/t20-,21?,22+,24-,26-/m1/s1
• InChIKey: YQZIRLKEPCVJRH-FJGBTQSRSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,4aS,8aR,9aR)-3-{[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,4aS,8aR,9aR)-3-{[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl}-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164258394
• PubChem CID: 16400183

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9022427
• LogD (pH = 7.4): 4.6758094
• Log P: 5.500002
• 摩尔折射率: 126.2901 cm^3
• 极化性: 49.21624 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds