methyl N-{[(2S,4S)-4-fluoro-1-{2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetyl}pyrrolidin-2-yl]methyl}carbamate

• ChemBase编号: 600464
• 分子式: C18H22FN3O3S
• 平均质量: 379.4489832
• 单一同位素质量: 379.1365908
• SMILES: N1(C(=O)CSc2cn(c3c2cccc3)C)[C@@H](C[C@@H](C1)F)CNC(=O)OC
• Canonical SMILES: COC(=O)NC[C@@H]1C[C@@H](CN1C(=O)CSc1cn(c2c1cccc2)C)F
• InChI: InChI=1S/C18H22FN3O3S/c1-21-10-16(14-5-3-4-6-15(14)21)26-11-17(23)22-9-12(19)7-13(22)8-20-18(24)25-2/h3-6,10,12-13H,7-9,11H2,1-2H3,(H,20,24)/t12-,13-/m0/s1
• InChIKey: KRNDZQKIAVTVRU-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.27375
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5810726
• LogD (pH = 7.4): 1.5810726
• Log P: 1.5810726
• 摩尔折射率: 98.5021 cm^3
• 极化性: 39.006863 Å^3
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.74
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 6