(3aR,4aR,8aR,9aR)-3-{[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl}-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase编号: 202521
• 分子式: C26H35ClN2O3
• 平均质量: 459.0207
• 单一同位素质量: 458.23362067
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@H]1C3(OC3)CCC[C@@]1(C2)C)CN1CCN(c2cc(ccc2C)Cl)CC1
• Canonical SMILES: Clc1ccc(c(c1)N1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@](C2)(C)CCCC21OC2)C
• InChI: InChI=1S/C26H35ClN2O3/c1-17-4-5-18(27)12-21(17)29-10-8-28(9-11-29)15-20-19-13-23-25(2,14-22(19)32-24(20)30)6-3-7-26(23)16-31-26/h4-5,12,19-20,22-23H,3,6-11,13-16H2,1-2H3/t19-,20?,22-,23-,25-,26?/m1/s1
• InChIKey: XVZKHNJQQWAJGA-LFFOPXQRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258431
• PubChem CID: 16400205

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0733964
• LogD (pH = 7.4): 3.8460913
• Log P: 4.647234
• 摩尔折射率: 126.2283 cm^3
• 极化性: 49.43123 Å^3
• 极化表面积: 45.31 Å^2
• 可自由旋转的化学键: 3
• 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