methyl (2S,4S,5R)-4-{[(1-ethyl-1H-pyrazol-4-yl)methyl]carbamoyl}-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate

• ChemBase编号: 334485
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)OC)C)C(=O)NCc1cn(nc1)CC)c1c(C)cccc1)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1C)C(=O)NCc1cnn(c1)CC
• InChI: InChI=1S/C22H30N4O3/c1-6-26-14-16(13-24-26)12-23-20(27)18-11-22(3,21(28)29-5)25(4)19(18)17-10-8-7-9-15(17)2/h7-10,13-14,18-19H,6,11-12H2,1-5H3,(H,23,27)/t18-,19-,22-/m0/s1
• InChIKey: FOMYUNBPYLRIHT-IPJJNNNSSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-4-{[(1-ethyl-1H-pyrazol-4-yl)methyl]carbamoyl}-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-4-{[(1-ethylpyrazol-4-yl)methyl]carbamoyl}-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-4-({[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)-1,2-dimethyl-5-(2-methylphenyl)-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.426138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3601426
• LogD (pH = 7.4): 2.0415475
• Log P: 2.4667547
• 摩尔折射率: 123.2348 cm^3
• 极化性: 43.282288 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.71
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5