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

• ChemBase编号: 704998
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1ccc(C(=O)OC)cc1)C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(C)C)NCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C19H29N3O3/c1-5-20-18(23)17-10-16(12-22(17)13(2)3)21-11-14-6-8-15(9-7-14)19(24)25-4/h6-9,13,16-17,21H,5,10-12H2,1-4H3,(H,20,23)/t16-,17-/m0/s1
• InChIKey: ZNZAHYLJEJUXNQ-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.589385
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5641375
• LogD (pH = 7.4): 0.1263016
• Log P: 1.7387819
• 摩尔折射率: 98.3818 cm^3
• 极化性: 38.53299 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: 2.33
• LOG S: -1.96
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5