(4aS,8aR)-6-[(5-ethylpyridin-2-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 576925
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: [C@@]12(C(=O)O)CN(Cc3ncc(cc3)CC)CC[C@H]1NCCC2
• Canonical SMILES: CCc1ccc(nc1)CN1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O
• InChI: InChI=1S/C17H25N3O2/c1-2-13-4-5-14(19-10-13)11-20-9-6-15-17(12-20,16(21)22)7-3-8-18-15/h4-5,10,15,18H,2-3,6-9,11-12H2,1H3,(H,21,22)/t15-,17+/m1/s1
• InChIKey: PAZNLRHXIHJGSU-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(5-ethylpyridin-2-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-[(5-ethylpyridin-2-yl)methyl]-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-[(5-ethyl-2-pyridinyl)methyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7993357
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2411692
• LogD (pH = 7.4): -1.0493692
• Log P: -0.9736062
• 摩尔折射率: 85.0661 cm^3
• 极化性: 33.553677 Å^3
• 极化表面积: 65.46 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: 5
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.6
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4