(4aS,8aR)-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 553156
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: c1(noc2c1CCCC2)C(=O)N1C[C@]2(C(=O)O)[C@@H](CC1)NCCC2
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O
• InChI: InChI=1S/C17H23N3O4/c21-15(14-11-4-1-2-5-12(11)24-19-14)20-9-6-13-17(10-20,16(22)23)7-3-8-18-13/h13,18H,1-10H2,(H,22,23)/t13-,17+/m1/s1
• InChIKey: UBHNLSADYOJVDU-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4270358
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4583207
• LogD (pH = 7.4): -1.4558175
• Log P: -1.4555756
• 摩尔折射率: 87.0158 cm^3
• 极化性: 32.8951 Å^3
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.23
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 2