N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetamide

• ChemBase编号: 578672
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N(CC1CN(C(=O)C1)C(C)(C)C)C
• Canonical SMILES: O=C(N(CC1CC(=O)N(C1)C(C)(C)C)C)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C22H29N3O3/c1-15-10-19(26)17-8-6-7-9-18(17)24(15)14-21(28)23(5)12-16-11-20(27)25(13-16)22(2,3)4/h6-10,16H,11-14H2,1-5H3
• InChIKey: LFGGLJTXNLZBHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetamide
• IUPAC传统名: N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-2-(2-methyl-4-oxoquinolin-1-yl)acetamide
• 别名: N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-2-(2-methyl-4-oxoquinolin-1(4H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.98269
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.292781
• LogD (pH = 7.4): 1.2927823
• Log P: 1.2927823
• 摩尔折射率: 111.7732 cm^3
• 极化性: 41.7016 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.39
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 5