(3aR,5R,8aR,9aR)-3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-4a-hydroxy-5-methoxy-5,8a-dimethyl-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase编号: 193420
• 分子式: C26H37ClN2O4
• 平均质量: 477.03598
• 单一同位素质量: 476.24418535
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1([C@@](C2)(CCC[C@]1(OC)C)C)O)CN1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: CO[C@]1(C)CCC[C@]2(C1(O)C[C@H]1[C@@H](C2)OC(=O)C1CN1CCN(CC1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C26H37ClN2O4/c1-24-8-5-9-25(2,32-3)26(24,31)15-20-21(23(30)33-22(20)16-24)17-28-10-12-29(13-11-28)19-7-4-6-18(27)14-19/h4,6-7,14,20-22,31H,5,8-13,15-17H2,1-3H3/t20-,21?,22-,24-,25-,26?/m1/s1
• InChIKey: ZIXDIMQUKHSJHV-RCSNVNNZSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,8aR,9aR)-3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-4a-hydroxy-5-methoxy-5,8a-dimethyl-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,5R,8aR,9aR)-3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-4a-hydroxy-5-methoxy-5,8a-dimethyl-octahydronaphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164249330
• PubChem CID: 16398092

理论计算性质

• Acid pKa: 13.353975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2647523
• LogD (pH = 7.4): 3.0294485
• Log P: 3.736707
• 摩尔折射率: 129.2018 cm^3
• 极化性: 50.87014 Å^3
• 极化表面积: 62.24 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