(4aS,8aR)-6-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 673509
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: [C@@]12(C(=O)O)CN(Cc3cnc(nc3)c3ncccc3)CC[C@H]1NCCC2
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C19H23N5O2/c25-18(26)19-6-3-8-21-16(19)5-9-24(13-19)12-14-10-22-17(23-11-14)15-4-1-2-7-20-15/h1-2,4,7,10-11,16,21H,3,5-6,8-9,12-13H2,(H,25,26)/t16-,19+/m1/s1
• InChIKey: JGHAGVDGBNGIKP-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-{[2-(2-pyridinyl)-5-pyrimidinyl]methyl}octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6761262
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.22838
• LogD (pH = 7.4): -1.668985
• Log P: -1.4242541
• 摩尔折射率: 107.6495 cm^3
• 极化性: 38.44563 Å^3
• 极化表面积: 91.24 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: 7
• 质子供体: 2
• Log P: 1.18
• LOG S: -4.86
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 4