3-butanamido-N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N-methylbenzamide

• ChemBase编号: 533528
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)CC(C1)CN(C(=O)c1cc(NC(=O)CCC)ccc1)C)C1CCCC1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)N(CC1CC(=O)N(C1)C1CCCC1)C
• InChI: InChI=1S/C22H31N3O3/c1-3-7-20(26)23-18-9-6-8-17(13-18)22(28)24(2)14-16-12-21(27)25(15-16)19-10-4-5-11-19/h6,8-9,13,16,19H,3-5,7,10-12,14-15H2,1-2H3,(H,23,26)
• InChIKey: LIRIPTVOUNMJFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butanamido-N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N-methylbenzamide
• IUPAC传统名: 3-butanamido-N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N-methylbenzamide
• 别名: 3-(butyrylamino)-N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.827632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1412494
• LogD (pH = 7.4): 2.1412497
• Log P: 2.1412497
• 摩尔折射率: 110.6287 cm^3
• 极化性: 41.738007 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.95
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7