(2S,4R)-1-(2-ethoxyacetyl)-N-ethyl-4-(4-methylbenzamido)pyrrolidine-2-carboxamide

• ChemBase编号: 572573
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2ccc(cc2)C)C1)C(=O)COCC
• Canonical SMILES: CCOCC(=O)N1C[C@@H](C[C@H]1C(=O)NCC)NC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H27N3O4/c1-4-20-19(25)16-10-15(11-22(16)17(23)12-26-5-2)21-18(24)14-8-6-13(3)7-9-14/h6-9,15-16H,4-5,10-12H2,1-3H3,(H,20,25)(H,21,24)/t15-,16+/m1/s1
• InChIKey: FYCWULXLPHRACZ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(2-ethoxyacetyl)-N-ethyl-4-(4-methylbenzamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(2-ethoxyacetyl)-N-ethyl-4-(4-methylbenzamido)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(ethoxyacetyl)-N-ethyl-4-[(4-methylbenzoyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.979248
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.40089148
• LogD (pH = 7.4): 0.4008917
• Log P: 0.4008917
• 摩尔折射率: 98.4306 cm^3
• 极化性: 37.600952 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.66
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7