(3R,4R)-3-[(2,3-dihydro-1H-inden-2-yl)amino]-4-hydroxy-N-(2-methylphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 699548
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)Nc2c(C)cccc2)C[C@H]([C@@H](C1)O)NC1Cc2c(C1)cccc2
• Canonical SMILES: O[C@@H]1CN(C[C@H]1NC1Cc2c(C1)cccc2)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C21H25N3O2/c1-14-6-2-5-9-18(14)23-21(26)24-12-19(20(25)13-24)22-17-10-15-7-3-4-8-16(15)11-17/h2-9,17,19-20,22,25H,10-13H2,1H3,(H,23,26)/t19-,20-/m1/s1
• InChIKey: BXCPYFKGZGUYEZ-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-[(2,3-dihydro-1H-inden-2-yl)amino]-4-hydroxy-N-(2-methylphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3R,4R)-3-(2,3-dihydro-1H-inden-2-ylamino)-4-hydroxy-N-(2-methylphenyl)pyrrolidine-1-carboxamide
• 别名: (3R*,4R*)-3-(2,3-dihydro-1H-inden-2-ylamino)-4-hydroxy-N-(2-methylphenyl)-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.482082
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.15223016
• LogD (pH = 7.4): 1.375618
• Log P: 2.844478
• 摩尔折射率: 103.1678 cm^3
• 极化性: 39.284378 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.01
• LOG S: -3.48
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 3