N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-methoxypiperidine-1-sulfonamide

• ChemBase编号: 459606
• 分子式: C11H22FN3O3S
• 平均质量: 295.3740832
• 单一同位素质量: 295.1365908
• SMILES: S(=O)(=O)(N1CCC(CC1)OC)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: COC1CCN(CC1)S(=O)(=O)NC[C@H]1NC[C@H](C1)F
• InChI: InChI=1S/C11H22FN3O3S/c1-18-11-2-4-15(5-3-11)19(16,17)14-8-10-6-9(12)7-13-10/h9-11,13-14H,2-8H2,1H3/t9-,10-/m0/s1
• InChIKey: BJYRDLVZLGYSJX-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-methoxypiperidine-1-sulfonamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-methoxypiperidine-1-sulfonamide
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-methoxypiperidine-1-sulfonamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -4.350798
• LogD (pH = 7.4): -2.693849
• Log P: -1.6382982
• 摩尔折射率: 69.5686 cm^3
• 极化性: 28.412163 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.528175
• 质子受体: 5

Provided by Chembridge

• 质子供体: 2
• Log P: -1.33
• LOG S: -0.52
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4