methyl (2S,4S,5R)-1,2-dimethyl-4-{[2-(3-methyl-1H-pyrazol-1-yl)ethyl]carbamoyl}-5-(2-methylphenyl)pyrrolidine-2-carboxylate

• ChemBase编号: 790922
• 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)NCCn1nc(cc1)C)c1c(C)cccc1)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1C)C(=O)NCCn1ccc(n1)C
• InChI: InChI=1S/C22H30N4O3/c1-15-8-6-7-9-17(15)19-18(14-22(3,25(19)4)21(28)29-5)20(27)23-11-13-26-12-10-16(2)24-26/h6-10,12,18-19H,11,13-14H2,1-5H3,(H,23,27)/t18-,19-,22-/m0/s1
• InChIKey: QSOWMLVXVZJXPL-IPJJNNNSSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-1,2-dimethyl-4-{[2-(3-methyl-1H-pyrazol-1-yl)ethyl]carbamoyl}-5-(2-methylphenyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-{[2-(3-methylpyrazol-1-yl)ethyl]carbamoyl}pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-1,2-dimethyl-5-(2-methylphenyl)-4-({[2-(3-methyl-1H-pyrazol-1-yl)ethyl]amino}carbonyl)-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.563649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17658928
• LogD (pH = 7.4): 1.8704453
• Log P: 2.3185647
• 摩尔折射率: 122.5541 cm^3
• 极化性: 43.286037 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: 3.05
• LOG S: -4.08
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6