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

• ChemBase编号: 546824
• 分子式: C16H21FN4O
• 平均质量: 304.3625432
• 单一同位素质量: 304.16993953
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1[nH]c2c(c1C)cc(cc2)F)N
• InChI: InChI=1S/C16H21FN4O/c1-9-12-5-10(17)3-4-13(12)20-14(9)8-21-7-11(18)6-15(21)16(22)19-2/h3-5,11,15,20H,6-8,18H2,1-2H3,(H,19,22)/t11-,15-/m0/s1
• InChIKey: PZIHJFJSHHTTGI-NHYWBVRUSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.52
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 3
• Log P: 1.28

JChem

• 摩尔折射率: 83.8875 cm^3
• 极化性: 33.36248 Å^3
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.136888
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.2524328
• LogD (pH = 7.4): -1.0937754
• Log P: 0.84742016