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

• ChemBase编号: 449085
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CN2C(=O)CCC2)C1)C1CC1)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CN1C[C@@H]([C@H](C1)C1CC1)NC(=O)CN1CCCC1=O
• InChI: InChI=1S/C19H29N5O2/c1-2-24-10-14(8-20-24)9-22-11-16(15-5-6-15)17(12-22)21-18(25)13-23-7-3-4-19(23)26/h8,10,15-17H,2-7,9,11-13H2,1H3,(H,21,25)/t16-,17+/m1/s1
• InChIKey: KXUWOTIGIFMDLI-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.234225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7001138
• LogD (pH = 7.4): -0.93654394
• Log P: -0.23804353
• 摩尔折射率: 110.5722 cm^3
• 极化性: 38.29445 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.7
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7