(2S)-1-acetyl-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 862201
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1([C@H](C(=O)NCc2cc3c(c([nH]c3cc2)CC)C)CCC1)C(=O)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)[C@@H]1CCCN1C(=O)C
• InChI: InChI=1S/C19H25N3O2/c1-4-16-12(2)15-10-14(7-8-17(15)21-16)11-20-19(24)18-6-5-9-22(18)13(3)23/h7-8,10,18,21H,4-6,9,11H2,1-3H3,(H,20,24)/t18-/m0/s1
• InChIKey: KQLLAURWQDCDGE-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-acetyl-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-acetyl-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (2S)-1-acetyl-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.563008
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9882745
• LogD (pH = 7.4): 1.9882746
• Log P: 1.9882746
• 摩尔折射率: 94.7631 cm^3
• 极化性: 37.316223 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.34
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4