1-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-3-{[(4-fluorophenyl)methyl]sulfanyl}propan-1-one

• ChemBase编号: 511195
• 分子式: C16H23FN2O2S
• 平均质量: 326.4294232
• 单一同位素质量: 326.14642721
• SMILES: N1(C[C@@H]([C@H](C1)O)N(C)C)C(=O)CCSCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CSCCC(=O)N1C[C@@H]([C@H](C1)O)N(C)C
• InChI: InChI=1S/C16H23FN2O2S/c1-18(2)14-9-19(10-15(14)20)16(21)7-8-22-11-12-3-5-13(17)6-4-12/h3-6,14-15,20H,7-11H2,1-2H3/t14-,15-/m0/s1
• InChIKey: SPYRMSRTMZCWCO-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-3-{[(4-fluorophenyl)methyl]sulfanyl}propan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-3-{[(4-fluorophenyl)methyl]sulfanyl}propan-1-one
• 别名: (3S*,4S*)-4-(dimethylamino)-1-{3-[(4-fluorobenzyl)thio]propanoyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.166805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1788439
• LogD (pH = 7.4): 0.59412664
• Log P: 1.5151559
• 摩尔折射率: 87.9015 cm^3
• 极化性: 34.10281 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.98
• LOG S: -4.12
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6