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

• ChemBase编号: 476046
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)C(=O)CCCc1c[nH]c2c1cccc2
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H28N4O2/c1-13(2)23-20(26)18-10-15(21)12-24(18)19(25)9-5-6-14-11-22-17-8-4-3-7-16(14)17/h3-4,7-8,11,13,15,18,22H,5-6,9-10,12,21H2,1-2H3,(H,23,26)/t15-,18-/m0/s1
• InChIKey: ASJWCEWQZPKWAW-YJBOKZPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.459665
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.6691355
• LogD (pH = 7.4): -0.46734574
• Log P: 1.2705771
• 摩尔折射率: 101.5023 cm^3
• 极化性: 40.84788 Å^3
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.34
• LOG S: -2.94
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 6