2-(carbamoylamino)-N-[(3R,4S)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 839295
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: n1c(cc([nH]1)CN1C[C@H](NC(=O)CNC(=O)N)[C@H](C1)CCC)C1CC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)N)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C17H28N6O2/c1-2-3-12-8-23(9-13-6-14(22-21-13)11-4-5-11)10-15(12)20-16(24)7-19-17(18)25/h6,11-12,15H,2-5,7-10H2,1H3,(H,20,24)(H,21,22)(H3,18,19,25)/t12-,15-/m0/s1
• InChIKey: FXFABZTXBWNCLP-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-[(3R,4S)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(carbamoylamino)-N-[(3R,4S)-1-[(5-cyclopropyl-2H-pyrazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-{(3R*,4S*)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-propyl-3-pyrrolidinyl}glycinamide

理论计算性质

JChem

• Acid pKa: 14.261365
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.9642726
• LogD (pH = 7.4): -0.36123967
• Log P: -0.050309133
• 摩尔折射率: 95.2151 cm^3
• 极化性: 36.49276 Å^3
• 极化表面积: 116.14 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: 4
• Log P: 0.04
• LOG S: -3.08
• 极化表面积: 116.14 Å^2
• 可自由旋转的化学键: 8