5-(3-{4-[(4-fluorophenyl)sulfanyl]piperidin-1-yl}-3-oxopropyl)-5-(thiophen-3-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 400984
• 分子式: C23H27FN2O2S2
• 平均质量: 446.6010832
• 单一同位素质量: 446.14979833
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cscc2)CCC(Sc2ccc(F)cc2)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCC(CC1)Sc1ccc(cc1)F)Cc1cscc1
• InChI: InChI=1S/C23H27FN2O2S2/c24-18-1-3-19(4-2-18)30-20-7-12-26(13-8-20)22(28)6-11-23(10-5-21(27)25-23)15-17-9-14-29-16-17/h1-4,9,14,16,20H,5-8,10-13,15H2,(H,25,27)
• InChIKey: BOQASBAIEMRMTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{4-[(4-fluorophenyl)sulfanyl]piperidin-1-yl}-3-oxopropyl)-5-(thiophen-3-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 5-(3-{4-[(4-fluorophenyl)sulfanyl]piperidin-1-yl}-3-oxopropyl)-5-(thiophen-3-ylmethyl)pyrrolidin-2-one
• 别名: 5-(3-{4-[(4-fluorophenyl)thio]-1-piperidinyl}-3-oxopropyl)-5-(3-thienylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.179355
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2148147
• LogD (pH = 7.4): 3.2148151
• Log P: 3.2148151
• 摩尔折射率: 120.0404 cm^3
• 极化性: 46.197124 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.38
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7