(4aR,8aR)-7-(5-ethyl-1H-pyrrole-2-carbonyl)-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 652465
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@@](CCN(C(=O)c3[nH]c(cc3)CC)C2)(CC1)O
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O
• InChI: InChI=1S/C18H28N4O3/c1-4-14-5-6-15(19-14)16(23)21-9-7-18(25)8-10-22(12-13(18)11-21)17(24)20(2)3/h5-6,13,19,25H,4,7-12H2,1-3H3/t13-,18-/m1/s1
• InChIKey: OHIPZZWETYGYBI-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-(5-ethyl-1H-pyrrole-2-carbonyl)-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-7-(5-ethyl-1H-pyrrole-2-carbonyl)-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-7-[(5-ethyl-1H-pyrrol-2-yl)carbonyl]-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.751029
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5233585
• LogD (pH = 7.4): -0.52335835
• Log P: -0.52335817
• 摩尔折射率: 96.2025 cm^3
• 极化性: 36.28385 Å^3
• 极化表面积: 79.88 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: 2
• Log P: -0.62
• LOG S: -2.52
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 2