N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetamide

• ChemBase编号: 748786
• 分子式: C16H20FN3OS
• 平均质量: 321.4129032
• 单一同位素质量: 321.1311115
• SMILES: n1(cc(c2c1cccc2)SCC(=O)NC[C@H]1NC[C@H](C1)F)C
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C16H20FN3OS/c1-20-9-15(13-4-2-3-5-14(13)20)22-10-16(21)19-8-12-6-11(17)7-18-12/h2-5,9,11-12,18H,6-8,10H2,1H3,(H,19,21)/t11-,12-/m0/s1
• InChIKey: KGSMCAVYSRWVLT-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-[(1-methylindol-3-yl)sulfanyl]acetamide
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-[(1-methyl-1H-indol-3-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 15.227965
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.6516694
• LogD (pH = 7.4): -0.132163
• Log P: 1.3518392
• 摩尔折射率: 87.3126 cm^3
• 极化性: 34.91577 Å^3
• 极化表面积: 46.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.69
• 极化表面积: 46.06 Å^2
• 可自由旋转的化学键: 5