2-(carbamoylamino)-N-[(3R,4S)-1-(cyclobutylmethyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 532446
• 分子式: C15H28N4O2
• 平均质量: 296.40842
• 单一同位素质量: 296.22122616
• SMILES: N1(C[C@H](NC(=O)CNC(=O)N)[C@H](C1)CCC)CC1CCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)N)CC1CCC1
• InChI: InChI=1S/C15H28N4O2/c1-2-4-12-9-19(8-11-5-3-6-11)10-13(12)18-14(20)7-17-15(16)21/h11-13H,2-10H2,1H3,(H,18,20)(H3,16,17,21)/t12-,13-/m0/s1
• InChIKey: IMHRJIVVVZWCSF-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-[(3R,4S)-1-(cyclobutylmethyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(carbamoylamino)-N-[(3R,4S)-1-(cyclobutylmethyl)-4-propylpyrrolidin-3-yl]acetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-[(3R*,4S*)-1-(cyclobutylmethyl)-4-propyl-3-pyrrolidinyl]glycinamide

理论计算性质

JChem

• Acid pKa: 15.035677
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.0870943
• LogD (pH = 7.4): -1.8585266
• Log P: 0.3150122
• 摩尔折射率: 81.5899 cm^3
• 极化性: 31.994667 Å^3
• 极化表面积: 87.46 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: 3
• Log P: 0.87
• LOG S: -2.1
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7