(3aS,4aR,9aR)-3-{[4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-4-hydroxy-4a,5-dimethyl-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase编号: 202078
• 分子式: C26H32ClNO3
• 平均质量: 441.99018
• 单一同位素质量: 441.20707157
• SMILES: C1([C@H]2C([C@]3(C(=CCCC3C)C[C@H]2OC1=O)C)O)CN1CC=C(c2ccc(cc2)Cl)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCC(=CC1)c1ccc(cc1)Cl)C(O)[C@]1(C(=CCCC1C)C2)C
• InChI: InChI=1S/C26H32ClNO3/c1-16-4-3-5-19-14-22-23(24(29)26(16,19)2)21(25(30)31-22)15-28-12-10-18(11-13-28)17-6-8-20(27)9-7-17/h5-10,16,21-24,29H,3-4,11-15H2,1-2H3/t16?,21?,22-,23-,24?,26-/m1/s1
• InChIKey: ZEJRMEFSBLSGKA-ZOIJCSTMSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,4aR,9aR)-3-{[4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-4-hydroxy-4a,5-dimethyl-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aS,4aR,9aR)-3-{[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl}-4-hydroxy-4a,5-dimethyl-3H,3aH,4H,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164257988
• PubChem CID: 16399989

理论计算性质

• Acid pKa: 14.307273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3920307
• LogD (pH = 7.4): 3.159567
• Log P: 4.161403
• 摩尔折射率: 124.6711 cm^3
• 极化性: 48.604744 Å^3
• 极化表面积: 49.77 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: Derivatives & analogs of Natural Compounds