(2S,4S)-4-amino-N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 487866
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: [nH]1c(c(c2c1ccc(C#N)c2)CCNC(=O)[C@H]1N(C[C@H](C1)N)C)C
• Canonical SMILES: N#Cc1ccc2c(c1)c(CCNC(=O)[C@@H]1C[C@@H](CN1C)N)c([nH]2)C
• InChI: InChI=1S/C18H23N5O/c1-11-14(15-7-12(9-19)3-4-16(15)22-11)5-6-21-18(24)17-8-13(20)10-23(17)2/h3-4,7,13,17,22H,5-6,8,10,20H2,1-2H3,(H,21,24)/t13-,17-/m0/s1
• InChIKey: GSPWJOQYZYEXRO-GUYCJALGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-1-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-1-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.714198
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.608728
• LogD (pH = 7.4): -1.3324662
• Log P: 0.6156144
• 摩尔折射率: 94.3787 cm^3
• 极化性: 37.399464 Å^3
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.92
• LOG S: -2.62
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 4