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

• ChemBase编号: 674845
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: [C@@]12(C(=O)O)CN(CC[C@H]1NCCC2)Cc1ccc(c2ncccc2)cc1
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C21H25N3O2/c25-20(26)21-10-3-12-23-19(21)9-13-24(15-21)14-16-5-7-17(8-6-16)18-4-1-2-11-22-18/h1-2,4-8,11,19,23H,3,9-10,12-15H2,(H,25,26)/t19-,21+/m1/s1
• InChIKey: KWMMNNJKCPBIMN-CTNGQTDRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.982461
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5721014
• LogD (pH = 7.4): -0.7768792
• Log P: -0.069317885
• 摩尔折射率: 100.7103 cm^3
• 极化性: 40.919502 Å^3
• 极化表面积: 65.46 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: 5
• 质子供体: 2
• Log P: 2.57
• LOG S: -6.03
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4