1-(3-hydroxyphenyl)-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 345338
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)CC(C1)C(=O)NCC1(CC1)Cn1cncc1)c1cc(O)ccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1cccc(c1)O)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C19H22N4O3/c24-16-3-1-2-15(9-16)23-10-14(8-17(23)25)18(26)21-11-19(4-5-19)12-22-7-6-20-13-22/h1-3,6-7,9,13-14,24H,4-5,8,10-12H2,(H,21,26)
• InChIKey: BNCJLMHRFFSEBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxyphenyl)-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-(3-hydroxyphenyl)-N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(3-hydroxyphenyl)-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.212778
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.26374325
• LogD (pH = 7.4): 0.19397397
• Log P: 0.26868123
• 摩尔折射率: 95.4809 cm^3
• 极化性: 36.731888 Å^3
• 极化表面积: 87.46 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: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.28
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6