(4aS,8aR)-6-(1H-pyrazole-3-carbonyl)-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 629807
• 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)c3n[nH]cc3)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccn1)CCN(C2)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C19H23N5O2/c25-18-5-4-14-13-23(19(26)16-6-10-21-22-16)11-8-17(14)24(18)12-7-15-3-1-2-9-20-15/h1-3,6,9-10,14,17H,4-5,7-8,11-13H2,(H,21,22)/t14-,17+/m0/s1
• InChIKey: GQGLBKNKWYJQRB-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(1H-pyrazole-3-carbonyl)-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(1H-pyrazole-3-carbonyl)-1-[2-(pyridin-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(1H-pyrazol-3-ylcarbonyl)-1-(2-pyridin-2-ylethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.320933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2678422
• LogD (pH = 7.4): 0.31072187
• Log P: 0.3118232
• 摩尔折射率: 97.2405 cm^3
• 极化性: 36.865673 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: -0.87
• LOG S: -1.04
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4