(4aS,8aR)-6-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 354313
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: [C@@]12(C(=O)O)CN(Cc3sc(nc3CC)C)CC[C@H]1NCCC2
• Canonical SMILES: CCc1nc(sc1CN1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O)C
• InChI: InChI=1S/C16H25N3O2S/c1-3-12-13(22-11(2)18-12)9-19-8-5-14-16(10-19,15(20)21)6-4-7-17-14/h14,17H,3-10H2,1-2H3,(H,20,21)/t14-,16+/m1/s1
• InChIKey: FXRGWSUYUFJHNH-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3138876
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3886337
• LogD (pH = 7.4): -1.6472279
• Log P: -1.1002244
• 摩尔折射率: 86.7546 cm^3
• 极化性: 34.00695 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: 2.04
• LOG S: -5.37
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4