N-{[(2S,4S)-4-fluoro-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidin-2-yl]methyl}ethane-1-sulfonamide

• ChemBase编号: 726105
• 分子式: C17H24FN3O3S
• 平均质量: 369.4541632
• 单一同位素质量: 369.15224086
• SMILES: N1(C(=O)[C@@H]2NCc3c(C2)cccc3)[C@@H](C[C@@H](C1)F)CNS(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)NC[C@@H]1C[C@@H](CN1C(=O)[C@@H]1NCc2c(C1)cccc2)F
• InChI: InChI=1S/C17H24FN3O3S/c1-2-25(23,24)20-10-15-8-14(18)11-21(15)17(22)16-7-12-5-3-4-6-13(12)9-19-16/h3-6,14-16,19-20H,2,7-11H2,1H3/t14-,15-,16+/m0/s1
• InChIKey: JCNFCSJMXMXSDX-HRCADAONSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidin-2-yl]methyl}ethane-1-sulfonamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidin-2-yl]methyl}ethanesulfonamide
• 别名: N-({(2S,4S)-4-fluoro-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-ylcarbonyl]pyrrolidin-2-yl}methyl)ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.772581
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2074497
• LogD (pH = 7.4): -0.4826957
• Log P: 0.13668974
• 摩尔折射率: 92.7651 cm^3
• 极化性: 36.92661 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.43
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4