N-[(3R,4S)-1-(cyclobutylmethyl)-4-cyclopropylpyrrolidin-3-yl]-4-(1H-pyrazol-4-yl)butanamide

• ChemBase编号: 580904
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCCc2c[nH]nc2)C1)C1CC1)CC1CCC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)CC1CCC1)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H30N4O/c24-19(6-2-5-15-9-20-21-10-15)22-18-13-23(11-14-3-1-4-14)12-17(18)16-7-8-16/h9-10,14,16-18H,1-8,11-13H2,(H,20,21)(H,22,24)/t17-,18+/m1/s1
• InChIKey: BOEQHROIVRXGRT-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.300368
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2647997
• LogD (pH = 7.4): -0.1308589
• Log P: 2.1602266
• 摩尔折射率: 95.8664 cm^3
• 极化性: 37.147713 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.49
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8