(4aS,8aR)-6-[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 477128
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(nc(N2C[C@]3(C(=O)O)[C@H](NCCC3)CC2)cc(n1)N)N1CCCC1
• Canonical SMILES: Nc1cc(nc(n1)N1CCCC1)N1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O
• InChI: InChI=1S/C17H26N6O2/c18-13-10-14(21-16(20-13)22-7-1-2-8-22)23-9-4-12-17(11-23,15(24)25)5-3-6-19-12/h10,12,19H,1-9,11H2,(H,24,25)(H2,18,20,21)/t12-,17+/m1/s1
• InChIKey: QNXWASLDLHBZMP-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-[6-amino-2-(1-pyrrolidinyl)-4-pyrimidinyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.034017
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.2157638
• LogD (pH = 7.4): -1.0777228
• Log P: -1.0068939
• 摩尔折射率: 97.8962 cm^3
• 极化性: 35.786415 Å^3
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.06
• LOG S: -5.55
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 3