(4aS,8aR)-1-(pyridin-4-ylmethyl)-6-(pyrimidin-2-yl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 563870
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: [C@@]12([C@H](N(Cc3ccncc3)CCC2)CCN(C1)c1ncccn1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CCCN([C@@H]2CCN(C1)c1ncccn1)Cc1ccncc1
• InChI: InChI=1S/C19H23N5O2/c25-17(26)19-6-1-11-23(13-15-3-9-20-10-4-15)16(19)5-12-24(14-19)18-21-7-2-8-22-18/h2-4,7-10,16H,1,5-6,11-14H2,(H,25,26)/t16-,19+/m1/s1
• InChIKey: MQKACYMRNASJQB-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(pyridin-4-ylmethyl)-6-(pyrimidin-2-yl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-1-(pyridin-4-ylmethyl)-6-(pyrimidin-2-yl)-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-1-(4-pyridinylmethyl)-6-(2-pyrimidinyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4649513
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2328473
• LogD (pH = 7.4): -1.2341783
• Log P: -1.2279915
• 摩尔折射率: 98.3496 cm^3
• 极化性: 37.379047 Å^3
• 极化表面积: 82.45 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: 1.81
• LOG S: -4.09
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4