methyl (2S,4R)-4-(4-chloro-2-propanamidobenzamido)-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 691610
• 分子式: C17H22ClN3O4
• 平均质量: 367.82728
• 单一同位素质量: 367.12988388
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)C)C(=O)OC)c(NC(=O)CC)cc(cc1)Cl
• Canonical SMILES: CCC(=O)Nc1cc(Cl)ccc1C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)OC
• InChI: InChI=1S/C17H22ClN3O4/c1-4-15(22)20-13-7-10(18)5-6-12(13)16(23)19-11-8-14(17(24)25-3)21(2)9-11/h5-7,11,14H,4,8-9H2,1-3H3,(H,19,23)(H,20,22)/t11-,14+/m1/s1
• InChIKey: LJVFWTUTWICFLP-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(4-chloro-2-propanamidobenzamido)-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(4-chloro-2-propanamidobenzamido)-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-{[4-chloro-2-(propionylamino)benzoyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.466403
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.609971
• LogD (pH = 7.4): 2.0332882
• Log P: 2.0425332
• 摩尔折射率: 95.5125 cm^3
• 极化性: 36.29739 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 2.24
• LOG S: -3.79
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6