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

• ChemBase编号: 831000
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1([C@H](C(=O)NCCc2ccc(cc2)OC)C[C@H](NC(=O)c2ccccc2)C1)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-25-15-18(24-21(26)17-6-4-3-5-7-17)14-20(25)22(27)23-13-12-16-8-10-19(28-2)11-9-16/h3-11,18,20H,12-15H2,1-2H3,(H,23,27)(H,24,26)/t18-,20-/m0/s1
• InChIKey: INTGOYZBZPLRQW-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-benzamido-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-benzamido-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-(benzoylamino)-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.856103
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7748607
• LogD (pH = 7.4): 1.9015135
• Log P: 1.9765446
• 摩尔折射率: 108.9984 cm^3
• 极化性: 42.009003 Å^3
• 极化表面积: 70.67 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: 1.52
• LOG S: -3.28
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7