2-(carbamoylamino)-N-[(3R,4S)-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 393258
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: [C@H]1([C@H](CN(C1)CCCn1c(ncc1)C)C(C)C)NC(=O)CNC(=O)N
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)CCCn1ccnc1C)CNC(=O)N
• InChI: InChI=1S/C17H30N6O2/c1-12(2)14-10-22(6-4-7-23-8-5-19-13(23)3)11-15(14)21-16(24)9-20-17(18)25/h5,8,12,14-15H,4,6-7,9-11H2,1-3H3,(H,21,24)(H3,18,20,25)/t14-,15+/m1/s1
• InChIKey: HMUALRRPSVIOQJ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-[(3R,4S)-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(carbamoylamino)-N-[(3R,4S)-4-isopropyl-1-[3-(2-methylimidazol-1-yl)propyl]pyrrolidin-3-yl]acetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-{(3R*,4S*)-4-isopropyl-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3-pyrrolidinyl}glycinamide

理论计算性质

JChem

• Acid pKa: 14.979465
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.137292
• LogD (pH = 7.4): -3.0159647
• Log P: -0.97773194
• 摩尔折射率: 96.2411 cm^3
• 极化性: 37.145782 Å^3
• 极化表面积: 105.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.6
• LOG S: -2.55
• 极化表面积: 105.28 Å^2
• 可自由旋转的化学键: 8