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

• ChemBase编号: 715418
• 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)Cc1c(Cl)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1Cl)NCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C23H28ClN3O3/c1-3-25-22(28)21-12-19(15-27(21)14-18-6-4-5-7-20(18)24)26-13-16-8-10-17(11-9-16)23(29)30-2/h4-11,19,21,26H,3,12-15H2,1-2H3,(H,25,28)/t19-,21+/m1/s1
• InChIKey: VHUWERORQTYYEO-CTNGQTDRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.768154
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.22999212
• LogD (pH = 7.4): 1.7026488
• Log P: 3.2939167
• 摩尔折射率: 118.6318 cm^3
• 极化性: 46.31015 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: -3.72
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7