(2R)-1-({4-[(2H-1,3-benzodioxol-5-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 457259
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: N1([C@@H](C(=O)N)CCC1)Cc1ccc(C(=O)Nc2cc3c(OCO3)cc2)cc1
• Canonical SMILES: NC(=O)[C@H]1CCCN1Cc1ccc(cc1)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H21N3O4/c21-19(24)16-2-1-9-23(16)11-13-3-5-14(6-4-13)20(25)22-15-7-8-17-18(10-15)27-12-26-17/h3-8,10,16H,1-2,9,11-12H2,(H2,21,24)(H,22,25)/t16-/m1/s1
• InChIKey: HYTUSHSJYQCYGU-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-({4-[(2H-1,3-benzodioxol-5-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-1-({4-[(2H-1,3-benzodioxol-5-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxamide
• 别名: (2R)-1-{4-[(1,3-benzodioxol-5-ylamino)carbonyl]benzyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.632954
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.046498097
• LogD (pH = 7.4): 1.5795795
• Log P: 1.9185553
• 摩尔折射率: 101.0942 cm^3
• 极化性: 38.465656 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.25
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 5