(2S,4R)-4-(benzylamino)-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 667343
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1ccccc1)C1Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1ccccc1
• InChI: InChI=1S/C22H27N3O/c1-23-22(26)21-13-19(24-14-16-7-3-2-4-8-16)15-25(21)20-11-17-9-5-6-10-18(17)12-20/h2-10,19-21,24H,11-15H2,1H3,(H,23,26)/t19-,21+/m1/s1
• InChIKey: JWVZYVCXDIBZPW-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(benzylamino)-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(benzylamino)-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-(benzylamino)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.855157
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.74715805
• LogD (pH = 7.4): 0.8409127
• Log P: 2.717904
• 摩尔折射率: 104.7879 cm^3
• 极化性: 41.011765 Å^3
• 极化表面积: 44.37 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: 2.88
• LOG S: -2.86
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5