(3S,4R)-1-(1,4-dithiepan-6-yl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 412480
• 分子式: C16H20FNO2S2
• 平均质量: 341.4639032
• 单一同位素质量: 341.09194911
• SMILES: [C@@H]1([C@@H](CN(C1)C1CSCCSC1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc(cc1)F)C1CSCCSC1
• InChI: InChI=1S/C16H20FNO2S2/c17-12-3-1-11(2-4-12)14-7-18(8-15(14)16(19)20)13-9-21-5-6-22-10-13/h1-4,13-15H,5-10H2,(H,19,20)/t14-,15+/m0/s1
• InChIKey: DZQSZATUUIPMPR-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1,4-dithiepan-6-yl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1,4-dithiepan-6-yl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(1,4-dithiepan-6-yl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4732194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16387758
• LogD (pH = 7.4): -0.16261104
• Log P: -0.16141906
• 摩尔折射率: 90.7574 cm^3
• 极化性: 35.12369 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -6.03
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3