(4aR,8aR)-7-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 431945
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)Cc1cc(c(cc1)OCC)CO)O
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O
• InChI: InChI=1S/C21H33N3O4/c1-4-28-19-6-5-16(11-17(19)15-25)12-23-9-7-21(27)8-10-24(14-18(21)13-23)20(26)22(2)3/h5-6,11,18,25,27H,4,7-10,12-15H2,1-3H3/t18-,21-/m1/s1
• InChIKey: XSRRFGNEYSKKHP-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-7-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-7-[4-ethoxy-3-(hydroxymethyl)benzyl]-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.20699
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7309399
• LogD (pH = 7.4): -0.958884
• Log P: -0.17013583
• 摩尔折射率: 109.5911 cm^3
• 极化性: 42.283268 Å^3
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.4
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5