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

• ChemBase编号: 498289
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(c([nH]nc1C)C)CN1C[C@@H]([C@@H](NC(=O)CC2CCC2)C1)C1CC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)Cc1c(C)n[nH]c1C)CC1CCC1
• InChI: InChI=1S/C19H30N4O/c1-12-16(13(2)22-21-12)9-23-10-17(15-6-7-15)18(11-23)20-19(24)8-14-4-3-5-14/h14-15,17-18H,3-11H2,1-2H3,(H,20,24)(H,21,22)/t17-,18+/m1/s1
• InChIKey: NGTXSIIVTCGTDM-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-N-[(3R,4S)-4-cyclopropyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-cyclobutyl-N-[(3R,4S)-4-cyclopropyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]acetamide
• 别名: 2-cyclobutyl-N-{(3R*,4S*)-4-cyclopropyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.956581
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1836965
• LogD (pH = 7.4): 0.57048887
• Log P: 1.6799746
• 摩尔折射率: 96.3286 cm^3
• 极化性: 36.986866 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6