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

• ChemBase编号: 444560
• 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(=O)N(Cc2nocc2)C)C[C@]1(C(=O)OC)C)c1c(C)cccc1)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1C)C(=O)N(Cc1ccon1)C
• InChI: InChI=1S/C21H27N3O4/c1-14-8-6-7-9-16(14)18-17(12-21(2,24(18)4)20(26)27-5)19(25)23(3)13-15-10-11-28-22-15/h6-11,17-18H,12-13H2,1-5H3/t17-,18-,21-/m0/s1
• InChIKey: ZQLJIHMQVFXBST-WFXMLNOXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.28043425
• LogD (pH = 7.4): 1.9492346
• Log P: 2.35178
• 摩尔折射率: 105.3993 cm^3
• 极化性: 40.71159 Å^3
• 极化表面积: 75.88 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: 0
• Log P: 2.29
• LOG S: -2.32
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5