(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(2-methylpyrimidine-5-carbonyl)-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 527293
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@@](CCN(C(=O)c3cnc(nc3)C)C2)(CC1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1cnc(nc1)C)O)N(C)C
• InChI: InChI=1S/C17H25N5O3/c1-12-18-8-13(9-19-12)15(23)21-6-4-17(25)5-7-22(11-14(17)10-21)16(24)20(2)3/h8-9,14,25H,4-7,10-11H2,1-3H3/t14-,17-/m1/s1
• InChIKey: RBHCCFQDYIBGFA-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.386757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6905414
• LogD (pH = 7.4): -1.690523
• Log P: -1.6905228
• 摩尔折射率: 93.1812 cm^3
• 极化性: 34.98413 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.5
• LOG S: -1.76
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 1