2-(carbamoylamino)-N-[(3R,4S)-4-cyclopropyl-1-(pyrimidin-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 448946
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: N1(c2ncccn2)C[C@@H]([C@H](C1)NC(=O)CNC(=O)N)C1CC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)c1ncccn1)CNC(=O)N
• InChI: InChI=1S/C14H20N6O2/c15-13(22)18-6-12(21)19-11-8-20(7-10(11)9-2-3-9)14-16-4-1-5-17-14/h1,4-5,9-11H,2-3,6-8H2,(H,19,21)(H3,15,18,22)/t10-,11+/m1/s1
• InChIKey: PDTWLYWZTCLTAK-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.34129
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8871664
• LogD (pH = 7.4): -0.8850406
• Log P: -0.88501334
• 摩尔折射率: 80.3011 cm^3
• 极化性: 30.269163 Å^3
• 极化表面积: 113.24 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: 4
• 质子供体: 3
• Log P: -0.54
• LOG S: -2.27
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 5