(2R)-N-{4-[ethyl(phenyl)carbamoyl]phenyl}-2-(methoxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 327509
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N1[C@@H](COC)CCC1)Nc1ccc(C(=O)N(c2ccccc2)CC)cc1
• Canonical SMILES: COC[C@H]1CCCN1C(=O)Nc1ccc(cc1)C(=O)N(c1ccccc1)CC
• InChI: InChI=1S/C22H27N3O3/c1-3-24(19-8-5-4-6-9-19)21(26)17-11-13-18(14-12-17)23-22(27)25-15-7-10-20(25)16-28-2/h4-6,8-9,11-14,20H,3,7,10,15-16H2,1-2H3,(H,23,27)/t20-/m1/s1
• InChIKey: BQWZPGDBDAXFNR-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-{4-[ethyl(phenyl)carbamoyl]phenyl}-2-(methoxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2R)-N-{4-[ethyl(phenyl)carbamoyl]phenyl}-2-(methoxymethyl)pyrrolidine-1-carboxamide
• 别名: (2R)-N-(4-{[ethyl(phenyl)amino]carbonyl}phenyl)-2-(methoxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.709846
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0561106
• LogD (pH = 7.4): 3.0561087
• Log P: 3.0561106
• 摩尔折射率: 111.0438 cm^3
• 极化性: 41.802967 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.73
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6