N-{[(2S,4S)-4-fluoro-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidin-2-yl]methyl}methanesulfonamide

• ChemBase编号: 738515
• 分子式: C16H25FN4O3S
• 平均质量: 372.4581032
• 单一同位素质量: 372.1631399
• SMILES: N1([C@@H](C[C@@H](C1)F)CNS(=O)(=O)C)C(=O)CCc1n[nH]c2c1CCCC2
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)CCc1n[nH]c2c1CCCC2)CNS(=O)(=O)C
• InChI: InChI=1S/C16H25FN4O3S/c1-25(23,24)18-9-12-8-11(17)10-21(12)16(22)7-6-15-13-4-2-3-5-14(13)19-20-15/h11-12,18H,2-10H2,1H3,(H,19,20)/t11-,12-/m0/s1
• InChIKey: VORWTBIPFOBLNL-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidin-2-yl]methyl}methanesulfonamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidin-2-yl]methyl}methanesulfonamide
• 别名: N-({(2S,4S)-4-fluoro-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidin-2-yl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.685278
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18391636
• LogD (pH = 7.4): -0.18392146
• Log P: -0.18371959
• 摩尔折射率: 92.1911 cm^3
• 极化性: 35.82416 Å^3
• 极化表面积: 95.16 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: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.55
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5