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

• ChemBase编号: 846686
• 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)NC(C)C)C[C@H](C1)NCc1ccc(C(=O)OC)cc1)C(C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CN[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C(C)C
• InChI: InChI=1S/C20H31N3O3/c1-13(2)22-19(24)18-10-17(12-23(18)14(3)4)21-11-15-6-8-16(9-7-15)20(25)26-5/h6-9,13-14,17-18,21H,10-12H2,1-5H3,(H,22,24)/t17-,18+/m1/s1
• InChIKey: PMRWEVUUAIFFGL-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.522535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.150979
• LogD (pH = 7.4): 0.54248595
• Log P: 2.1553571
• 摩尔折射率: 102.8006 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.64
• LOG S: -2.38
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5