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

• ChemBase编号: 754808
• 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)c1nccnc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CCCN([C@@H]2CCN(C1)c1cnccn1)Cc1ccncc1
• InChI: InChI=1S/C19H23N5O2/c25-18(26)19-5-1-10-23(13-15-2-6-20-7-3-15)16(19)4-11-24(14-19)17-12-21-8-9-22-17/h2-3,6-9,12,16H,1,4-5,10-11,13-14H2,(H,25,26)/t16-,19+/m1/s1
• InChIKey: OVEZGXVLJFWVDW-APWZRJJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8398833
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8264004
• LogD (pH = 7.4): -1.8295105
• Log P: -1.8233988
• 摩尔折射率: 97.739 cm^3
• 极化性: 37.37582 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: 0.77
• LOG S: -3.21
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4