2-(carbamoylamino)-N-({1-[(3,5-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide

• ChemBase编号: 617094
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(Cc2cc(cc(c2)C)C)CC(CNC(=O)CNC(=O)N)CC1
• Canonical SMILES: O=C(CNC(=O)N)NCC1CCN(C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C17H26N4O2/c1-12-5-13(2)7-15(6-12)11-21-4-3-14(10-21)8-19-16(22)9-20-17(18)23/h5-7,14H,3-4,8-11H2,1-2H3,(H,19,22)(H3,18,20,23)
• InChIKey: RZYSPIXYKJDXPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-({1-[(3,5-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(carbamoylamino)-N-({1-[(3,5-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-{[1-(3,5-dimethylbenzyl)pyrrolidin-3-yl]methyl}glycinamide

理论计算性质

JChem

• Acid pKa: 14.9233055
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.7143576
• LogD (pH = 7.4): -1.249411
• Log P: 0.5902698
• 摩尔折射率: 91.1071 cm^3
• 极化性: 34.781715 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: 0.43
• LOG S: -1.89
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6