1-cyclopropyl-5-oxo-N-[(3-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide

• ChemBase编号: 827372
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1cc(Oc2ccccc2)ccc1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C21H22N2O3/c24-20-12-16(14-23(20)17-9-10-17)21(25)22-13-15-5-4-8-19(11-15)26-18-6-2-1-3-7-18/h1-8,11,16-17H,9-10,12-14H2,(H,22,25)
• InChIKey: SVLXLIBHHUMZDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-5-oxo-N-[(3-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-5-oxo-N-[(3-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-5-oxo-N-(3-phenoxybenzyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.201167
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.129777
• LogD (pH = 7.4): 2.129777
• Log P: 2.129777
• 摩尔折射率: 98.024 cm^3
• 极化性: 38.184486 Å^3
• 极化表面积: 58.64 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: 2.32
• LOG S: -3.74
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6