(4aS,8aR)-6-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 782942
• 分子式: C15H23N5O3S
• 平均质量: 353.43982
• 单一同位素质量: 353.15216062
• SMILES: [C@]12(CN(C(=O)CSc3nc(n[nH]3)CC)CC[C@H]1NCCC2)C(=O)O
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O
• InChI: InChI=1S/C15H23N5O3S/c1-2-11-17-14(19-18-11)24-8-12(21)20-7-4-10-15(9-20,13(22)23)5-3-6-16-10/h10,16H,2-9H2,1H3,(H,22,23)(H,17,18,19)/t10-,15+/m1/s1
• InChIKey: ISKRSOCAMPJDLK-BMIGLBTASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8536417
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8775463
• LogD (pH = 7.4): -1.9325866
• Log P: -1.8786489
• 摩尔折射率: 91.7531 cm^3
• 极化性: 35.069897 Å^3
• 极化表面积: 111.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.09
• LOG S: -2.71
• 极化表面积: 111.21 Å^2
• 可自由旋转的化学键: 5