3-{[(4-fluorophenyl)methyl]sulfanyl}-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]propanamide

• ChemBase编号: 620991
• 分子式: C14H19FN2O2S
• 平均质量: 298.3762632
• 单一同位素质量: 298.11512708
• SMILES: N([C@H]1[C@@H](CNC1)O)C(=O)CCSCc1ccc(F)cc1
• Canonical SMILES: O=C(N[C@@H]1CNC[C@H]1O)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C14H19FN2O2S/c15-11-3-1-10(2-4-11)9-20-6-5-14(19)17-12-7-16-8-13(12)18/h1-4,12-13,16,18H,5-9H2,(H,17,19)/t12-,13-/m1/s1
• InChIKey: LVSMRSUMQOCICT-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]propanamide
• IUPAC传统名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]propanamide
• 别名: 3-[(4-fluorobenzyl)thio]-N-[(3R*,4R*)-4-hydroxypyrrolidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.216302
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.2866867
• LogD (pH = 7.4): -1.333057
• Log P: 0.9084319
• 摩尔折射率: 77.7101 cm^3
• 极化性: 30.433886 Å^3
• 极化表面积: 61.36 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: 3
• Log P: 1.93
• LOG S: -3.02
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6