methyl 4-({[(3R,5S)-1-[(4-chlorophenyl)methyl]-5-[(2-methoxyethyl)carbamoyl]pyrrolidin-3-yl]amino}methyl)benzoate

• ChemBase编号: 781829
• 分子式: C24H30ClN3O4
• 平均质量: 459.9657
• 单一同位素质量: 459.19248414
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1ccc(C(=O)OC)cc1)Cc1ccc(Cl)cc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)Cl)NCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C24H30ClN3O4/c1-31-12-11-26-23(29)22-13-21(16-28(22)15-18-5-9-20(25)10-6-18)27-14-17-3-7-19(8-4-17)24(30)32-2/h3-10,21-22,27H,11-16H2,1-2H3,(H,26,29)/t21-,22+/m1/s1
• InChIKey: HPZQAZZHQOLSPM-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[(3R,5S)-1-[(4-chlorophenyl)methyl]-5-[(2-methoxyethyl)carbamoyl]pyrrolidin-3-yl]amino}methyl)benzoate
• IUPAC传统名: methyl 4-({[(3R,5S)-1-[(4-chlorophenyl)methyl]-5-[(2-methoxyethyl)carbamoyl]pyrrolidin-3-yl]amino}methyl)benzoate
• 别名: methyl 4-{[((3R,5S)-1-(4-chlorobenzyl)-5-{[(2-methoxyethyl)amino]carbonyl}-3-pyrrolidinyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 14.653566
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1689766
• LogD (pH = 7.4): 1.299186
• Log P: 2.8901334
• 摩尔折射率: 124.9267 cm^3
• 极化性: 48.848694 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.71
• LOG S: -3.6
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 9