(2R)-1-({3-[(2-methoxy-6-methylphenyl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 773074
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1([C@@H](C(=O)N)CCC1)Cc1cc(C(=O)Nc2c(OC)cccc2C)ccc1
• Canonical SMILES: COc1cccc(c1NC(=O)c1cccc(c1)CN1CCC[C@@H]1C(=O)N)C
• InChI: InChI=1S/C21H25N3O3/c1-14-6-3-10-18(27-2)19(14)23-21(26)16-8-4-7-15(12-16)13-24-11-5-9-17(24)20(22)25/h3-4,6-8,10,12,17H,5,9,11,13H2,1-2H3,(H2,22,25)(H,23,26)/t17-/m1/s1
• InChIKey: GGMLXSIVFQURLD-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-({3-[(2-methoxy-6-methylphenyl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-1-({3-[(2-methoxy-6-methylphenyl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxamide
• 别名: (2R)-1-(3-{[(2-methoxy-6-methylphenyl)amino]carbonyl}benzyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.753151
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2812073
• LogD (pH = 7.4): 2.5423625
• Log P: 2.651072
• 摩尔折射率: 106.8317 cm^3
• 极化性: 40.27045 Å^3
• 极化表面积: 84.66 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: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.98
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6