N-[(3R,4S)-4-cyclopropyl-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-4-(1H-pyrazol-4-yl)butanamide

• ChemBase编号: 481786
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)C(C)(C)C)C[C@@H]([C@H](C1)NC(=O)CCCc1c[nH]nc1)C1CC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C(C)(C)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H30N4O2/c1-19(2,3)18(25)23-11-15(14-7-8-14)16(12-23)22-17(24)6-4-5-13-9-20-21-10-13/h9-10,14-16H,4-8,11-12H2,1-3H3,(H,20,21)(H,22,24)/t15-,16+/m1/s1
• InChIKey: ICJCHWIMIMEUTF-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-4-(1H-pyrazol-4-yl)butanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.9613668
• LogD (pH = 7.4): 1.9615096
• Log P: 1.9615115
• 摩尔折射率: 97.297 cm^3
• 极化性: 37.569065 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.296117
• 质子受体: 3

Provided by Chembridge

• 质子供体: 2
• Log P: 1.37
• LOG S: -2.9
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3