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

• ChemBase编号: 343213
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1ccc(C(=O)OC)cc1)CC(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC(C)C)NCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C20H31N3O3/c1-5-21-19(24)18-10-17(13-23(18)12-14(2)3)22-11-15-6-8-16(9-7-15)20(25)26-4/h6-9,14,17-18,22H,5,10-13H2,1-4H3,(H,21,24)/t17-,18-/m0/s1
• InChIKey: RYZYFDPHCWIXBD-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.633099
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2815444
• LogD (pH = 7.4): 0.5703008
• Log P: 2.2097023
• 摩尔折射率: 102.9586 cm^3
• 极化性: 40.374115 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: 2.95
• LOG S: -2.56
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6