methyl (2S,4R)-4-(2,4-dimethoxybenzamido)-1-[(2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 594020
• 分子式: C24H30N2O5
• 平均质量: 426.5054
• 单一同位素质量: 426.21547207
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(cc(cc2)OC)OC)C1)Cc1c(ccc(c1)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cc(C)ccc1C)NC(=O)c1ccc(cc1OC)OC
• InChI: InChI=1S/C24H30N2O5/c1-15-6-7-16(2)17(10-15)13-26-14-18(11-21(26)24(28)31-5)25-23(27)20-9-8-19(29-3)12-22(20)30-4/h6-10,12,18,21H,11,13-14H2,1-5H3,(H,25,27)/t18-,21+/m1/s1
• InChIKey: TUCGKUIKEQZGDN-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(2,4-dimethoxybenzamido)-1-[(2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(2,4-dimethoxybenzamido)-1-[(2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(2,5-dimethylbenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.334516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.533337
• LogD (pH = 7.4): 3.2614174
• Log P: 3.2862155
• 摩尔折射率: 118.8392 cm^3
• 极化性: 45.779568 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.07
• LOG S: -4.35
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5