(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-{[(1-methyl-1H-pyrazol-3-yl)carbamoyl]methyl}-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 700408
• 分子式: C17H28N6O3
• 平均质量: 364.44262
• 单一同位素质量: 364.22228879
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)CC(=O)Nc1nn(cc1)C)O
• Canonical SMILES: O=C(Nc1ccn(n1)C)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O
• InChI: InChI=1S/C17H28N6O3/c1-20(2)16(25)23-9-6-17(26)5-8-22(10-13(17)11-23)12-15(24)18-14-4-7-21(3)19-14/h4,7,13,26H,5-6,8-12H2,1-3H3,(H,18,19,24)/t13-,17-/m1/s1
• InChIKey: KAZWAXGRMNASIQ-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-{[(1-methyl-1H-pyrazol-3-yl)carbamoyl]methyl}-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-{[(1-methylpyrazol-3-yl)carbamoyl]methyl}-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-{2-[(1-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl}octahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 11.392895
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4331145
• LogD (pH = 7.4): -1.4434882
• Log P: -1.3917931
• 摩尔折射率: 110.5296 cm^3
• 极化性: 37.141872 Å^3
• 极化表面积: 93.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.8
• 极化表面积: 93.94 Å^2
• 可自由旋转的化学键: 3