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

• ChemBase编号: 459693
• 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)NCCCn1nccc1)c1c(C)cccc1)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1C)C(=O)NCCCn1cccn1
• InChI: InChI=1S/C22H30N4O3/c1-16-9-5-6-10-17(16)19-18(15-22(2,25(19)3)21(28)29-4)20(27)23-11-7-13-26-14-8-12-24-26/h5-6,8-10,12,14,18-19H,7,11,13,15H2,1-4H3,(H,23,27)/t18-,19-,22-/m0/s1
• InChIKey: CWWPRMJYDDJFNA-IPJJNNNSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.627426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10609838
• LogD (pH = 7.4): 1.7990463
• Log P: 2.2471542
• 摩尔折射率: 122.828 cm^3
• 极化性: 43.365635 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.86
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7