(2S,4R)-4-amino-1-[3-(1H-indol-3-yl)propanoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 534787
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)C(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H26N4O2/c1-12(2)22-19(25)17-9-14(20)11-23(17)18(24)8-7-13-10-21-16-6-4-3-5-15(13)16/h3-6,10,12,14,17,21H,7-9,11,20H2,1-2H3,(H,22,25)/t14-,17+/m1/s1
• InChIKey: WIEZSAYMTDVNBW-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[3-(1H-indol-3-yl)propanoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[3-(1H-indol-3-yl)propanoyl]-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[3-(1H-indol-3-yl)propanoyl]-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.439864
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.1137042
• LogD (pH = 7.4): -0.9119144
• Log P: 0.8260084
• 摩尔折射率: 96.9013 cm^3
• 极化性: 39.003887 Å^3
• 极化表面积: 91.22 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: 3
• Log P: 0.94
• LOG S: -2.5
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 5