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

• ChemBase编号: 379585
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1ccc(C(=O)OC)cc1)Cc1ccccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C24H31N3O4/c1-30-13-12-25-23(28)22-14-21(17-27(22)16-19-6-4-3-5-7-19)26-15-18-8-10-20(11-9-18)24(29)31-2/h3-11,21-22,26H,12-17H2,1-2H3,(H,25,28)/t21-,22+/m1/s1
• InChIKey: ZUBFYNLYQOKBOS-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.360589
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8402101
• LogD (pH = 7.4): 0.69033355
• Log P: 2.2860887
• 摩尔折射率: 120.1219 cm^3
• 极化性: 46.975796 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: 3.0
• LOG S: -2.88
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 9