N-[(3S,4R)-4-(4-methylphenyl)-1-(5-methylpyrazine-2-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 562443
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)c2ncc(nc2)C)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C1CC1)C(=O)c1ncc(nc1)C
• InChI: InChI=1S/C21H24N4O2/c1-13-3-5-15(6-4-13)17-11-25(12-19(17)24-20(26)16-7-8-16)21(27)18-10-22-14(2)9-23-18/h3-6,9-10,16-17,19H,7-8,11-12H2,1-2H3,(H,24,26)/t17-,19+/m0/s1
• InChIKey: DWEFQFDLDFTBEK-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-(5-methylpyrazine-2-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-(5-methylpyrazine-2-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-{(3S*,4R*)-4-(4-methylphenyl)-1-[(5-methyl-2-pyrazinyl)carbonyl]-3-pyrrolidinyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.096695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2295221
• LogD (pH = 7.4): 1.2295237
• Log P: 1.2295237
• 摩尔折射率: 101.7475 cm^3
• 极化性: 38.988953 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 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: -2.92
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4