(3R,4R)-3-hydroxy-N-(2-methylphenyl)-4-{[(5-methylpyrazin-2-yl)methyl]amino}pyrrolidine-1-carboxamide

• ChemBase编号: 681877
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)Nc2c(C)cccc2)C[C@H]([C@@H](C1)O)NCc1ncc(nc1)C
• Canonical SMILES: O[C@@H]1CN(C[C@H]1NCc1cnc(cn1)C)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C18H23N5O2/c1-12-5-3-4-6-15(12)22-18(25)23-10-16(17(24)11-23)21-9-14-8-19-13(2)7-20-14/h3-8,16-17,21,24H,9-11H2,1-2H3,(H,22,25)/t16-,17-/m1/s1
• InChIKey: GEXXFSBOJXDMRR-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-hydroxy-N-(2-methylphenyl)-4-{[(5-methylpyrazin-2-yl)methyl]amino}pyrrolidine-1-carboxamide
• IUPAC传统名: (3R,4R)-3-hydroxy-N-(2-methylphenyl)-4-{[(5-methylpyrazin-2-yl)methyl]amino}pyrrolidine-1-carboxamide
• 别名: (3R*,4R*)-3-hydroxy-N-(2-methylphenyl)-4-{[(5-methyl-2-pyrazinyl)methyl]amino}-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.482033
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2510694
• LogD (pH = 7.4): 0.094383426
• Log P: 0.23365827
• 摩尔折射率: 95.1885 cm^3
• 极化性: 36.463905 Å^3
• 极化表面积: 90.38 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: 5
• 质子供体: 3
• Log P: -0.25
• LOG S: -2.79
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 4