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

• ChemBase编号: 200282
• 分子式: C25H40N2O3
• 平均质量: 416.5967
• 单一同位素质量: 416.30389315
• SMILES: C1([C@H]2C([C@]3(C(=CCCC3C)C[C@H]2OC1=O)C)O)CN1CCC(N2CCCCC2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCC(CC1)N1CCCCC1)C(O)[C@]1(C(=CCCC1C)C2)C
• InChI: InChI=1S/C25H40N2O3/c1-17-7-6-8-18-15-21-22(23(28)25(17,18)2)20(24(29)30-21)16-26-13-9-19(10-14-26)27-11-4-3-5-12-27/h8,17,19-23,28H,3-7,9-16H2,1-2H3/t17?,20?,21-,22-,23?,25-/m1/s1
• InChIKey: GQWCDWWREXSFDW-KBSPCMAPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256192
• PubChem CID: 16399604

理论计算性质

• Acid pKa: 14.307319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.809726
• LogD (pH = 7.4): -0.72926676
• Log P: 2.2742803
• 摩尔折射率: 119.9778 cm^3
• 极化性: 47.325542 Å^3
• 极化表面积: 53.01 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