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

• ChemBase编号: 213684
• 分子式: C27H38N2O2
• 平均质量: 422.60282
• 单一同位素质量: 422.29332847
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)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)CCCC1=C
• InChI: InChI=1S/C27H38N2O2/c1-18-7-8-21(14-20(18)3)29-12-10-28(11-13-29)17-23-22-15-24-19(2)6-5-9-27(24,4)16-25(22)31-26(23)30/h7-8,14,22-25H,2,5-6,9-13,15-17H2,1,3-4H3/t22-,23?,24?,25-,27-/m1/s1
• InChIKey: HHTQSKQASDMSRX-XIQCYBDRSA-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-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,8aR,9aR)-3-{[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl}-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164269594
• PubChem CID: 16405180

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.660511
• LogD (pH = 7.4): 4.4299855
• Log P: 5.4093785
• 摩尔折射率: 126.5265 cm^3
• 极化性: 49.134235 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: Rare Derivatives of Natural Compounds