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

• ChemBase编号: 688299
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: c1(c(c(c([nH]1)C)C(=O)O)C)C(=O)N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1[nH]c(c(c1C)C(=O)O)C
• InChI: InChI=1S/C17H23N3O4/c1-9-14(17(23)24)10(2)18-15(9)16(22)20-7-12-4-5-13(20)8-19(6-12)11(3)21/h12-13,18H,4-8H2,1-3H3,(H,23,24)/t12-,13+/m0/s1
• InChIKey: WXIYXEDSPRMWRL-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1534874
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0351462
• LogD (pH = 7.4): -3.1674938
• Log P: 0.28578916
• 摩尔折射率: 89.1559 cm^3
• 极化性: 33.150005 Å^3
• 极化表面积: 93.71 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: 4
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.57
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 2