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

• ChemBase编号: 211223
• 分子式: C27H38N2O3
• 平均质量: 438.60222
• 单一同位素质量: 438.28824309
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1C3(OC3)CCC[C@@]1(C2)C)CN1CCN(c2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ccc(c(c1)C)C)CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C27H38N2O3/c1-18-5-6-20(13-19(18)2)29-11-9-28(10-12-29)16-22-21-14-24-26(3,15-23(21)32-25(22)30)7-4-8-27(24)17-31-27/h5-6,13,21-24H,4,7-12,14-17H2,1-3H3/t21-,22?,23-,24?,26-,27?/m1/s1
• InChIKey: SIYYOCXGINPJHS-SQOGIVKGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267133
• PubChem CID: 16403737

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8309174
• LogD (pH = 7.4): 3.6021628
• Log P: 4.5566106
• 摩尔折射率: 126.4647 cm^3
• 极化性: 49.32617 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: Rare Derivatives of Natural Compounds