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

• ChemBase编号: 188239
• 分子式: C25H33ClN2O2
• 平均质量: 428.99472
• 单一同位素质量: 428.22305599
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1cccc(c1)Cl)CC1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C25H33ClN2O2/c1-17-5-4-8-25(2)15-23-20(14-22(17)25)21(24(29)30-23)16-27-9-11-28(12-10-27)19-7-3-6-18(26)13-19/h3,6-7,13,20-23H,1,4-5,8-12,14-16H2,2H3/t20-,21?,22?,23-,25-/m1/s1
• InChIKey: YNCPTBSBAATVIL-SSHIOZSPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244149
• PubChem CID: 16397014

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3681035
• LogD (pH = 7.4): 4.1421056
• Log P: 4.9865804
• 摩尔折射率: 121.2489 cm^3
• 极化性: 47.45508 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: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds