N-{[(2S,4S)-4-fluoro-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidin-2-yl]methyl}methanesulfonamide

• ChemBase编号: 821144
• 分子式: C16H22FN3O4S
• 平均质量: 371.4269832
• 单一同位素质量: 371.13150542
• SMILES: c1(C(=O)N2[C@@H](C[C@@H](C2)F)CNS(=O)(=O)C)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1C[C@H](C[C@H]1CNS(=O)(=O)C)F
• InChI: InChI=1S/C16H22FN3O4S/c1-24-15-13(6-10-4-3-5-14(10)19-15)16(21)20-9-11(17)7-12(20)8-18-25(2,22)23/h6,11-12,18H,3-5,7-9H2,1-2H3/t11-,12-/m0/s1
• InChIKey: BCGFCZKXNWIHMT-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidin-2-yl]methyl}methanesulfonamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidin-2-yl]methyl}methanesulfonamide
• 别名: N-({(2S,4S)-4-fluoro-1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]pyrrolidin-2-yl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.682566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09728221
• LogD (pH = 7.4): 0.09760654
• Log P: 0.09781389
• 摩尔折射率: 89.8386 cm^3
• 极化性: 34.940025 Å^3
• 极化表面积: 88.6 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: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.52
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4