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

• ChemBase编号: 670244
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1([C@@H](C(=O)N)CCC1)Cc1ccc(C(=O)Nc2c3c(ccc2)CCC3)cc1
• Canonical SMILES: NC(=O)[C@H]1CCCN1Cc1ccc(cc1)C(=O)Nc1cccc2c1CCC2
• InChI: InChI=1S/C22H25N3O2/c23-21(26)20-8-3-13-25(20)14-15-9-11-17(12-10-15)22(27)24-19-7-2-5-16-4-1-6-18(16)19/h2,5,7,9-12,20H,1,3-4,6,8,13-14H2,(H2,23,26)(H,24,27)/t20-/m1/s1
• InChIKey: YBWVFVZHDDEMQO-HXUWFJFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.340611
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.337981
• LogD (pH = 7.4): 2.964047
• Log P: 3.3030074
• 摩尔折射率: 108.2085 cm^3
• 极化性: 40.628227 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.38
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5