(4aS,8aR)-6-(5-hydroxypyrazine-2-carbonyl)-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 515711
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3ncc(nc3)O)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccn1)CCN(C2)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C20H23N5O3/c26-18-12-22-16(11-23-18)20(28)24-9-7-17-14(13-24)4-5-19(27)25(17)10-6-15-3-1-2-8-21-15/h1-3,8,11-12,14,17H,4-7,9-10,13H2,(H,23,26)/t14-,17+/m0/s1
• InChIKey: AJLFRGUQTMHRNL-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(5-hydroxypyrazine-2-carbonyl)-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(5-hydroxypyrazine-2-carbonyl)-1-[2-(pyridin-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(5-hydroxypyrazin-2-yl)carbonyl]-1-(2-pyridin-2-ylethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.695891
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.1808133
• LogD (pH = 7.4): -0.13955747
• Log P: -0.13681346
• 摩尔折射率: 101.5337 cm^3
• 极化性: 38.89695 Å^3
• 极化表面积: 99.52 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: 6
• 质子供体: 1
• Log P: -0.68
• LOG S: -1.41
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 4