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

• ChemBase编号: 380796
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: N1([C@H]([C@@H](C(=O)N(Cc2c(cncc2)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(Cc1ccncc1C)C
• InChI: InChI=1S/C24H31N3O3/c1-16-9-7-8-10-19(16)21-20(13-24(3,27(21)5)23(29)30-6)22(28)26(4)15-18-11-12-25-14-17(18)2/h7-12,14,20-21H,13,15H2,1-6H3/t20-,21-,24-/m0/s1
• InChIKey: AQMJSPWBORZUGE-HFMPRLQTSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-1,2-dimethyl-4-{methyl[(3-methylpyridin-4-yl)methyl]carbamoyl}-5-(2-methylphenyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-1,2-dimethyl-4-{methyl[(3-methylpyridin-4-yl)methyl]carbamoyl}-5-(2-methylphenyl)pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-1,2-dimethyl-4-({methyl[(3-methyl-4-pyridinyl)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): 0.7642079
• LogD (pH = 7.4): 2.7254188
• Log P: 3.2015116
• 摩尔折射率: 117.3638 cm^3
• 极化性: 45.574455 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 3.26
• LOG S: -3.23
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5