methyl (2S,4R)-4-(3-chlorobenzamido)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 696856
• 分子式: C23H27ClN2O5
• 平均质量: 446.92388
• 单一同位素质量: 446.16084965
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(Cl)ccc2)C1)Cc1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(c(c1OC)C)OC)NC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C23H27ClN2O5/c1-14-20(29-2)9-8-16(21(14)30-3)12-26-13-18(11-19(26)23(28)31-4)25-22(27)15-6-5-7-17(24)10-15/h5-10,18-19H,11-13H2,1-4H3,(H,25,27)/t18-,19+/m1/s1
• InChIKey: PSUYQKUZJGFGLZ-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(3-chlorobenzamido)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(3-chlorobenzamido)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-[(3-chlorobenzoyl)amino]-1-(2,4-dimethoxy-3-methylbenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.650876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1990879
• LogD (pH = 7.4): 3.374082
• Log P: 3.376839
• 摩尔折射率: 118.6028 cm^3
• 极化性: 45.91261 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: 4.39
• LOG S: -4.67
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5