2-(carbamoylamino)-N-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide

• ChemBase编号: 533722
• 分子式: C17H25FN4O2
• 平均质量: 336.4044032
• 单一同位素质量: 336.19615428
• SMILES: c1(c(c(ccc1CN1CC(CNC(=O)CNC(=O)N)CC1)C)F)C
• Canonical SMILES: O=C(CNC(=O)N)NCC1CCN(C1)Cc1ccc(c(c1C)F)C
• InChI: InChI=1S/C17H25FN4O2/c1-11-3-4-14(12(2)16(11)18)10-22-6-5-13(9-22)7-20-15(23)8-21-17(19)24/h3-4,13H,5-10H2,1-2H3,(H,20,23)(H3,19,21,24)
• InChIKey: ZLHBZODONFAYJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(carbamoylamino)-N-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-{[1-(3-fluoro-2,4-dimethylbenzyl)pyrrolidin-3-yl]methyl}glycinamide

理论计算性质

JChem

• Acid pKa: 14.579677
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.239342
• LogD (pH = 7.4): -0.51404023
• Log P: 0.7329717
• 摩尔折射率: 91.3235 cm^3
• 极化性: 34.481724 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: 3
• 质子供体: 3
• Log P: 0.48
• LOG S: -2.06
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6