2-[(4aS,8aR)-2-oxo-1-propyl-decahydro-1,6-naphthyridin-6-yl]-N-cyclopropylpyridine-4-carboxamide

• ChemBase编号: 698238
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1([C@H]2[C@H](CN(c3cc(C(=O)NC4CC4)ccn3)CC2)CCC1=O)CCC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C20H28N4O2/c1-2-10-24-17-8-11-23(13-15(17)3-6-19(24)25)18-12-14(7-9-21-18)20(26)22-16-4-5-16/h7,9,12,15-17H,2-6,8,10-11,13H2,1H3,(H,22,26)/t15-,17+/m0/s1
• InChIKey: DCUVTFICRDRFIW-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,8aR)-2-oxo-1-propyl-decahydro-1,6-naphthyridin-6-yl]-N-cyclopropylpyridine-4-carboxamide
• IUPAC传统名: 2-[(4aS,8aR)-2-oxo-1-propyl-hexahydro-3H-1,6-naphthyridin-6-yl]-N-cyclopropylpyridine-4-carboxamide
• 别名: N-cyclopropyl-2-[(4aS*,8aR*)-2-oxo-1-propyloctahydro-1,6-naphthyridin-6(2H)-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.412556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3423518
• LogD (pH = 7.4): 1.4017352
• Log P: 1.4025513
• 摩尔折射率: 101.4645 cm^3
• 极化性: 38.218872 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.56
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5