benzyl 3-(1-cyclopropyl-1H-pyrrole-2-amido)pyrrolidine-1-carboxylate

• ChemBase编号: 639495
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: n1(c(C(=O)NC2CN(C(=O)OCc3ccccc3)CC2)ccc1)C1CC1
• Canonical SMILES: O=C(N1CCC(C1)NC(=O)c1cccn1C1CC1)OCc1ccccc1
• InChI: InChI=1S/C20H23N3O3/c24-19(18-7-4-11-23(18)17-8-9-17)21-16-10-12-22(13-16)20(25)26-14-15-5-2-1-3-6-15/h1-7,11,16-17H,8-10,12-14H2,(H,21,24)
• InChIKey: ADPJXYZEYRXVPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 3-(1-cyclopropyl-1H-pyrrole-2-amido)pyrrolidine-1-carboxylate
• IUPAC传统名: benzyl 3-(1-cyclopropylpyrrole-2-amido)pyrrolidine-1-carboxylate
• 别名: benzyl 3-{[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]amino}pyrrolidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.801757
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2741928
• LogD (pH = 7.4): 2.274193
• Log P: 2.274193
• 摩尔折射率: 97.8704 cm^3
• 极化性: 37.411354 Å^3
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.89
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 6