(3S,4S)-1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 319934
• 分子式: C17H18ClFN2O2S
• 平均质量: 368.8534232
• 单一同位素质量: 368.07615473
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)N1C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)C(=O)c1sc2c(c1Cl)c(F)ccc2
• InChI: InChI=1S/C17H18ClFN2O2S/c18-15-14-10(19)4-3-5-13(14)24-16(15)17(23)21-8-11(12(22)9-21)20-6-1-2-7-20/h3-5,11-12,22H,1-2,6-9H2/t11-,12-/m0/s1
• InChIKey: UQFFLPVCHLUMJE-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-[(3-chloro-4-fluoro-1-benzothien-2-yl)carbonyl]-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.165111
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5500432
• LogD (pH = 7.4): 2.2485092
• Log P: 2.7087982
• 摩尔折射率: 92.299 cm^3
• 极化性: 36.393993 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.42
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2