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

• ChemBase编号: 212912
• 分子式: C27H38N2O4
• 平均质量: 454.60162
• 单一同位素质量: 454.28315771
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1C3(OC3)CCC[C@@]1(C2)C)CN1CC(N(CC1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1C)CC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C27H38N2O4/c1-18-15-28(11-12-29(18)19-5-7-20(31-3)8-6-19)16-22-21-13-24-26(2,14-23(21)33-25(22)30)9-4-10-27(24)17-32-27/h5-8,18,21-24H,4,9-17H2,1-3H3/t18?,21-,22?,23-,24?,26-,27?/m1/s1
• InChIKey: QNAQXRSCTQFKEU-HYZCHLFVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268822
• PubChem CID: 16404743

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9014745
• LogD (pH = 7.4): 2.6501744
• Log P: 3.7886717
• 摩尔折射率: 127.2643 cm^3
• 极化性: 50.158413 Å^3
• 极化表面积: 54.54 Å^2
• 可自由旋转的化学键: 4
• 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