4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

• ChemBase编号: 604541
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: c1(c(c([nH]c1C)C(=O)O)C)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1c(C)[nH]c(c1C)C(=O)O
• InChI: InChI=1S/C18H25N3O5/c1-10-14(11(2)19-15(10)18(24)25)17(23)20-8-12-4-5-13(9-20)21(16(12)22)6-7-26-3/h12-13,19H,4-9H2,1-3H3,(H,24,25)/t12-,13+/m0/s1
• InChIKey: YVAQKBQHQFCHKO-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
• IUPAC传统名: 4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
• 别名: 4-{[(1S*,5R*)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.476922
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6614952
• LogD (pH = 7.4): -3.0297728
• Log P: 0.35238335
• 摩尔折射率: 95.6014 cm^3
• 极化性: 35.715755 Å^3
• 极化表面积: 102.94 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: 5
• 质子供体: 2
• Log P: -0.02
• LOG S: -3.14
• 极化表面积: 102.94 Å^2
• 可自由旋转的化学键: 5