(2S,4S)-4-amino-1-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 741350
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: N1(C(=O)Cc2c([nH]c3c2cccc3F)C)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1c(C)[nH]c2c1cccc2F)N)C
• InChI: InChI=1S/C19H25FN4O2/c1-10(2)22-19(26)16-7-12(21)9-24(16)17(25)8-14-11(3)23-18-13(14)5-4-6-15(18)20/h4-6,10,12,16,23H,7-9,21H2,1-3H3,(H,22,26)/t12-,16-/m0/s1
• InChIKey: SYPOBRXHEDKXRW-LRDDRELGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.411359
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.2160084
• LogD (pH = 7.4): -1.0142143
• Log P: 0.72370297
• 摩尔折射率: 97.6664 cm^3
• 极化性: 38.582108 Å^3
• 极化表面积: 91.22 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: 3
• 质子供体: 3
• Log P: 0.99
• LOG S: -2.67
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 4