(4aS,8aR)-6-[2-(methylamino)pyridine-4-carbonyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 435239
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: [C@]12(CN(C(=O)c3cc(ncc3)NC)CC[C@H]1NCCC2)C(=O)O
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O
• InChI: InChI=1S/C16H22N4O3/c1-17-13-9-11(3-7-19-13)14(21)20-8-4-12-16(10-20,15(22)23)5-2-6-18-12/h3,7,9,12,18H,2,4-6,8,10H2,1H3,(H,17,19)(H,22,23)/t12-,16+/m1/s1
• InChIKey: OLMLWWCKECCARC-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(methylamino)pyridine-4-carbonyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-[2-(methylamino)pyridine-4-carbonyl]-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-[2-(methylamino)isonicotinoyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9651449
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.6627278
• LogD (pH = 7.4): -2.5742595
• Log P: -2.5747926
• 摩尔折射率: 86.7825 cm^3
• 极化性: 32.44984 Å^3
• 极化表面积: 94.56 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: 0.22
• LOG S: -3.02
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 3