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

• ChemBase编号: 343365
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: N1([C@H]([C@@H](C(=O)N(Cc2onc(c2)C)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(Cc1onc(c1)C)C
• InChI: InChI=1S/C22H29N3O4/c1-14-9-7-8-10-17(14)19-18(12-22(3,25(19)5)21(27)28-6)20(26)24(4)13-16-11-15(2)23-29-16/h7-11,18-19H,12-13H2,1-6H3/t18-,19-,22-/m0/s1
• InChIKey: CKLRINSSXSPAPW-IPJJNNNSSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-1,2-dimethyl-4-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]carbamoyl}-5-(2-methylphenyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-1,2-dimethyl-4-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]carbamoyl}-5-(2-methylphenyl)pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-1,2-dimethyl-4-({methyl[(3-methyl-5-isoxazolyl)methyl]amino}carbonyl)-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): 0.26916784
• LogD (pH = 7.4): 1.9309324
• Log P: 2.3216794
• 摩尔折射率: 110.3905 cm^3
• 极化性: 42.47026 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: 2.56
• LOG S: -3.1
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5