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

• ChemBase编号: 352775
• 分子式: C23H28ClN3O3
• 平均质量: 429.93972
• 单一同位素质量: 429.18191945
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NCc1ccc(C(=O)OC)cc1)Cc1cc(Cl)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C23H28ClN3O3/c1-3-25-22(28)21-12-20(15-27(21)14-17-5-4-6-19(24)11-17)26-13-16-7-9-18(10-8-16)23(29)30-2/h4-11,20-21,26H,3,12-15H2,1-2H3,(H,25,28)/t20-,21+/m1/s1
• InChIKey: OZSFXLUGIKDISG-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.76837
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.22900724
• LogD (pH = 7.4): 1.7025824
• Log P: 3.2939167
• 摩尔折射率: 118.6318 cm^3
• 极化性: 46.306194 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.95
• LOG S: -3.78
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7