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

• ChemBase编号: 550579
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)OC)C)C(=O)NCc1noc(c1)C)c1c(C)cccc1)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1C)C(=O)NCc1noc(c1)C
• InChI: InChI=1S/C21H27N3O4/c1-13-8-6-7-9-16(13)18-17(11-21(3,24(18)4)20(26)27-5)19(25)22-12-15-10-14(2)28-23-15/h6-10,17-18H,11-12H2,1-5H3,(H,22,25)/t17-,18-,21-/m0/s1
• InChIKey: ATLQAHNPAWKMHT-WFXMLNOXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.79828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28344294
• LogD (pH = 7.4): 1.9420351
• Log P: 2.327665
• 摩尔折射率: 105.6523 cm^3
• 极化性: 40.635723 Å^3
• 极化表面积: 84.67 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: 2.37
• LOG S: -3.45
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5