(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(pyridine-4-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 820434
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3ccncc3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C19H23N5O2/c25-18-2-1-15-12-23(19(26)14-3-7-20-8-4-14)9-6-17(15)24(18)10-5-16-11-21-13-22-16/h3-4,7-8,11,13,15,17H,1-2,5-6,9-10,12H2,(H,21,22)/t15-,17+/m0/s1
• InChIKey: OAVDIRIAHQOUPV-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(pyridine-4-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(pyridine-4-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-isonicotinoyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.101815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2885681
• LogD (pH = 7.4): -0.5487228
• Log P: -0.49668115
• 摩尔折射率: 96.8799 cm^3
• 极化性: 36.86215 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.92
• LOG S: -2.3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4