(2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-{[(5-methylpyrazin-2-yl)methyl]carbamoyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 738637
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)O)C)C(=O)NCc1ncc(nc1)C)c1c(C)cccc1)C
• Canonical SMILES: O=C([C@H]1C[C@@](N([C@H]1c1ccccc1C)C)(C)C(=O)O)NCc1cnc(cn1)C
• InChI: InChI=1S/C21H26N4O3/c1-13-7-5-6-8-16(13)18-17(9-21(3,20(27)28)25(18)4)19(26)24-12-15-11-22-14(2)10-23-15/h5-8,10-11,17-18H,9,12H2,1-4H3,(H,24,26)(H,27,28)/t17-,18-,21-/m0/s1
• InChIKey: FDVMLPLBCRPPHS-WFXMLNOXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-{[(5-methylpyrazin-2-yl)methyl]carbamoyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-{[(5-methylpyrazin-2-yl)methyl]carbamoyl}pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-1,2-dimethyl-5-(2-methylphenyl)-4-({[(5-methylpyrazin-2-yl)methyl]amino}carbonyl)pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4419254
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4171393
• LogD (pH = 7.4): -1.4175042
• Log P: -1.4171274
• 摩尔折射率: 104.5692 cm^3
• 极化性: 40.755527 Å^3
• 极化表面积: 95.42 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: 6
• 质子供体: 2
• Log P: 0.97
• LOG S: -4.89
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5