methyl (2S,4R)-1-({3-[(2,6-dimethylphenyl)carbamoyl]phenyl}methyl)-4-hydroxypyrrolidine-2-carboxylate

• ChemBase编号: 539212
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)O)Cc1cc(C(=O)Nc2c(cccc2C)C)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)C(=O)Nc1c(C)cccc1C)O
• InChI: InChI=1S/C22H26N2O4/c1-14-6-4-7-15(2)20(14)23-21(26)17-9-5-8-16(10-17)12-24-13-18(25)11-19(24)22(27)28-3/h4-10,18-19,25H,11-13H2,1-3H3,(H,23,26)/t18-,19+/m1/s1
• InChIKey: HILLMAKMIBYARQ-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-({3-[(2,6-dimethylphenyl)carbamoyl]phenyl}methyl)-4-hydroxypyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-({3-[(2,6-dimethylphenyl)carbamoyl]phenyl}methyl)-4-hydroxypyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-(3-{[(2,6-dimethylphenyl)amino]carbonyl}benzyl)-4-hydroxypyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.193094
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7262063
• LogD (pH = 7.4): 3.1190772
• Log P: 3.1273036
• 摩尔折射率: 109.6745 cm^3
• 极化性: 41.536057 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.29
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6