(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[1-(4-methylphenyl)piperidin-4-yl]-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 568160
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)C1CCN(c2ccc(cc2)C)CC1)O
• Canonical SMILES: Cc1ccc(cc1)N1CCC(CC1)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O
• InChI: InChI=1S/C23H36N4O2/c1-18-4-6-20(7-5-18)25-12-8-21(9-13-25)26-14-10-23(29)11-15-27(17-19(23)16-26)22(28)24(2)3/h4-7,19,21,29H,8-17H2,1-3H3/t19-,23-/m1/s1
• InChIKey: MROKCWHYFRZZFX-AUSIDOKSSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[1-(4-methylphenyl)piperidin-4-yl]-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[1-(4-methylphenyl)piperidin-4-yl]-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-[1-(4-methylphenyl)piperidin-4-yl]octahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.388452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2250967
• LogD (pH = 7.4): -0.7438071
• Log P: 1.1049519
• 摩尔折射率: 117.9416 cm^3
• 极化性: 45.00128 Å^3
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -4.01
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 2