N-[(3R,4S)-4-cyclopropyl-1-(5,6-dimethylpyrazin-2-yl)pyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 374413
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(c2nc(c(nc2)C)C)C[C@@H]([C@H](C1)NC(=O)CN1C(=O)CCC1)C1CC1
• Canonical SMILES: O=C(CN1CCCC1=O)N[C@H]1CN(C[C@@H]1C1CC1)c1cnc(c(n1)C)C
• InChI: InChI=1S/C19H27N5O2/c1-12-13(2)21-17(8-20-12)24-9-15(14-5-6-14)16(10-24)22-18(25)11-23-7-3-4-19(23)26/h8,14-16H,3-7,9-11H2,1-2H3,(H,22,25)/t15-,16+/m1/s1
• InChIKey: OQZWIAKWCDLINP-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(5,6-dimethylpyrazin-2-yl)pyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(5,6-dimethylpyrazin-2-yl)pyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(5,6-dimethyl-2-pyrazinyl)-3-pyrrolidinyl]-2-(2-oxo-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.048556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.43471918
• LogD (pH = 7.4): -0.43421784
• Log P: -0.43421143
• 摩尔折射率: 97.9888 cm^3
• 极化性: 37.40872 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.87
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5