N-[(3R,4S)-1-(cyclobutylmethyl)-4-cyclopropylpyrrolidin-3-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 464842
• 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)CC(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)CC1CCC1
• Canonical SMILES: O=C(Cc1c(C)n[nH]c1C)N[C@H]1CN(C[C@@H]1C1CC1)CC1CCC1
• InChI: InChI=1S/C19H30N4O/c1-12-16(13(2)22-21-12)8-19(24)20-18-11-23(9-14-4-3-5-14)10-17(18)15-6-7-15/h14-15,17-18H,3-11H2,1-2H3,(H,20,24)(H,21,22)/t17-,18+/m1/s1
• InChIKey: XTOWPUZZXCAKFX-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.99254
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8207073
• LogD (pH = 7.4): -0.66190183
• Log P: 1.6020207
• 摩尔折射率: 96.4056 cm^3
• 极化性: 36.987602 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: 2.09
• LOG S: -3.4
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6