N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide

• ChemBase编号: 483235
• 分子式: C24H30FN3O2S
• 平均质量: 443.5773032
• 单一同位素质量: 443.20427644
• SMILES: N1C(Cc2cscc2)(CCC(=O)NCC(N2CCCC2)c2ccc(cc2)F)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1cscc1)NCC(c1ccc(cc1)F)N1CCCC1
• InChI: InChI=1S/C24H30FN3O2S/c25-20-5-3-19(4-6-20)21(28-12-1-2-13-28)16-26-22(29)7-10-24(11-8-23(30)27-24)15-18-9-14-31-17-18/h3-6,9,14,17,21H,1-2,7-8,10-13,15-16H2,(H,26,29)(H,27,30)
• InChIKey: XRBQKRAVTGVJJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide
• 别名: N-[2-(4-fluorophenyl)-2-(1-pyrrolidinyl)ethyl]-3-[5-oxo-2-(3-thienylmethyl)-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.998809
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6643701
• LogD (pH = 7.4): 2.4014966
• Log P: 2.9692776
• 摩尔折射率: 120.6083 cm^3
• 极化性: 46.510323 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.21
• LOG S: -2.91
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 9