(4aS,8aR)-1-[(2-aminopyridin-3-yl)methyl]-6-(cyclobutylmethyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 738246
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: [C@@]12([C@H](N(Cc3c(nccc3)N)CCC2)CCN(C1)CC1CCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CCCN([C@@H]2CCN(C1)CC1CCC1)Cc1cccnc1N
• InChI: InChI=1S/C20H30N4O2/c21-18-16(6-2-9-22-18)13-24-10-3-8-20(19(25)26)14-23(11-7-17(20)24)12-15-4-1-5-15/h2,6,9,15,17H,1,3-5,7-8,10-14H2,(H2,21,22)(H,25,26)/t17-,20+/m1/s1
• InChIKey: RHLFQXMZWVJZPR-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[(2-aminopyridin-3-yl)methyl]-6-(cyclobutylmethyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-1-[(2-aminopyridin-3-yl)methyl]-6-(cyclobutylmethyl)-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-1-[(2-amino-3-pyridinyl)methyl]-6-(cyclobutylmethyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.819455
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.937807
• LogD (pH = 7.4): -1.2544029
• Log P: -0.9019945
• 摩尔折射率: 102.7977 cm^3
• 极化性: 39.56848 Å^3
• 极化表面积: 82.69 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: 5
• 质子供体: 2
• Log P: 2.41
• LOG S: -5.94
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 5