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

• ChemBase编号: 862101
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: [C@@]12([C@H](N(Cc3ncc[nH]3)CCC2)CCN(C1)Cc1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CCCN([C@@H]2CCN(C1)Cc1ccncc1)Cc1ncc[nH]1
• InChI: InChI=1S/C19H25N5O2/c25-18(26)19-5-1-10-24(13-17-21-8-9-22-17)16(19)4-11-23(14-19)12-15-2-6-20-7-3-15/h2-3,6-9,16H,1,4-5,10-14H2,(H,21,22)(H,25,26)/t16-,19+/m1/s1
• InChIKey: NWGVKGRUSZYOEB-APWZRJJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.423992
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1713676
• LogD (pH = 7.4): -2.2449822
• Log P: -2.213576
• 摩尔折射率: 98.1352 cm^3
• 极化性: 38.20288 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.78
• LOG S: -3.23
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 5