ethyl 2,4-dimethyl-5-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1H-pyrrole-3-carboxylate

• ChemBase编号: 850152
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: c1(C(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)c(c(c([nH]1)C)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C17H23N3O4/c1-4-24-17(23)14-9(2)15(19-10(14)3)16(22)20-11-5-6-12(20)8-18-13(21)7-11/h11-12,19H,4-8H2,1-3H3,(H,18,21)/t11-,12+/m1/s1
• InChIKey: RNPGLYQPIVFRDJ-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2,4-dimethyl-5-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1H-pyrrole-3-carboxylate
• IUPAC传统名: ethyl 2,4-dimethyl-5-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1H-pyrrole-3-carboxylate
• 别名: ethyl 2,4-dimethyl-5-{[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]carbonyl}-1H-pyrrole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 11.080488
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.82992613
• LogD (pH = 7.4): 0.82984775
• Log P: 0.82992727
• 摩尔折射率: 88.9462 cm^3
• 极化性: 33.391968 Å^3
• 极化表面积: 91.5 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: 4
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.67
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 4