(2S,4S,5R)-1,2-dimethyl-4-[methyl(pyrazin-2-ylmethyl)carbamoyl]-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 332826
• 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(=O)N(Cc2nccnc2)C)C[C@]1(C(=O)O)C)c1c(C)cccc1)C
• Canonical SMILES: O=C([C@H]1C[C@@](N([C@H]1c1ccccc1C)C)(C)C(=O)O)N(Cc1cnccn1)C
• InChI: InChI=1S/C21H26N4O3/c1-14-7-5-6-8-16(14)18-17(11-21(2,20(27)28)25(18)4)19(26)24(3)13-15-12-22-9-10-23-15/h5-10,12,17-18H,11,13H2,1-4H3,(H,27,28)/t17-,18-,21-/m0/s1
• InChIKey: JNEUICCRQOFUEN-WFXMLNOXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3425401
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3248217
• LogD (pH = 7.4): -1.3251903
• Log P: -1.3248152
• 摩尔折射率: 104.8744 cm^3
• 极化性: 40.83047 Å^3
• 极化表面积: 86.63 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: 1
• Log P: 0.8
• LOG S: -4.74
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5