(4aS,8aR)-6-(5-propylthiophene-3-carbonyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 706572
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: [C@]12(CN(C(=O)c3cc(sc3)CCC)CC[C@H]1NCCC2)C(=O)O
• Canonical SMILES: CCCc1scc(c1)C(=O)N1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O
• InChI: InChI=1S/C17H24N2O3S/c1-2-4-13-9-12(10-23-13)15(20)19-8-5-14-17(11-19,16(21)22)6-3-7-18-14/h9-10,14,18H,2-8,11H2,1H3,(H,21,22)/t14-,17+/m1/s1
• InChIKey: CDBPVDIQXPDUED-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(5-propylthiophene-3-carbonyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-(5-propylthiophene-3-carbonyl)-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-[(5-propyl-3-thienyl)carbonyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.623287
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.11130703
• LogD (pH = 7.4): -0.1071059
• Log P: -0.10689716
• 摩尔折射率: 89.7192 cm^3
• 极化性: 34.47023 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.73
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4