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

• ChemBase编号: 694214
• 分子式: C20H25ClN4O3
• 平均质量: 404.8905
• 单一同位素质量: 404.16151836
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)NCc1c(n(nc1)C)C)c1cc(Cl)ccc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1cccc(c1)Cl)C(=O)NCc1cnn(c1C)C
• InChI: InChI=1S/C20H25ClN4O3/c1-12-14(11-23-25(12)3)10-22-19(26)16-9-17(20(27)28-4)24(2)18(16)13-6-5-7-15(21)8-13/h5-8,11,16-18H,9-10H2,1-4H3,(H,22,26)/t16-,17-,18-/m0/s1
• InChIKey: FWEPJNDZWJGVPX-BZSNNMDCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.642298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1668043
• LogD (pH = 7.4): 1.9391907
• Log P: 1.9673654
• 摩尔折射率: 118.6862 cm^3
• 极化性: 41.496883 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.57
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5