(2S,4R)-N-ethyl-4-[4-(4-methoxyphenyl)-4-oxobutanamido]-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 501522
• 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](C1)NC(=O)CCC(=O)c1ccc(cc1)OC)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C)NC(=O)CCC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C19H27N3O4/c1-4-20-19(25)16-11-14(12-22(16)2)21-18(24)10-9-17(23)13-5-7-15(26-3)8-6-13/h5-8,14,16H,4,9-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,16+/m1/s1
• InChIKey: KSWYTQYMIWYRHW-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-4-[4-(4-methoxyphenyl)-4-oxobutanamido]-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-4-[4-(4-methoxyphenyl)-4-oxobutanamido]-1-methylpyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-4-{[4-(4-methoxyphenyl)-4-oxobutanoyl]amino}-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.774202
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6980406
• LogD (pH = 7.4): 0.020994939
• Log P: 0.045145657
• 摩尔折射率: 98.4193 cm^3
• 极化性: 38.231976 Å^3
• 极化表面积: 87.74 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: 0.04
• LOG S: -3.18
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8