(2S,4R)-4-amino-1-{[1-(2-methylphenyl)-1H-pyrrol-2-yl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 707438
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)Cc1n(c2c(C)cccc2)ccc1
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1cccn1c1ccccc1C
• InChI: InChI=1S/C20H28N4O/c1-14(2)22-20(25)19-11-16(21)12-23(19)13-17-8-6-10-24(17)18-9-5-4-7-15(18)3/h4-10,14,16,19H,11-13,21H2,1-3H3,(H,22,25)/t16-,19+/m1/s1
• InChIKey: AZZKOHLTASCLSW-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-{[1-(2-methylphenyl)-1H-pyrrol-2-yl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-isopropyl-1-{[1-(2-methylphenyl)pyrrol-2-yl]methyl}pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-isopropyl-1-{[1-(2-methylphenyl)-1H-pyrrol-2-yl]methyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.820343
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.79206216
• LogD (pH = 7.4): 0.39818293
• Log P: 2.3408577
• 摩尔折射率: 111.5044 cm^3
• 极化性: 40.20447 Å^3
• 极化表面积: 63.29 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: 2.82
• LOG S: -4.09
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 5