3-(pyrazin-2-yl)-1-{2-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}propan-1-one

• ChemBase编号: 626213
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c1(sc(C2N(C(=O)CCc3nccnc3)CCC2)cc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N1CCCC1)CCc1cnccn1
• InChI: InChI=1S/C20H24N4O2S/c25-19(8-5-15-14-21-9-10-22-15)24-13-3-4-16(24)17-6-7-18(27-17)20(26)23-11-1-2-12-23/h6-7,9-10,14,16H,1-5,8,11-13H2
• InChIKey: BIODWVMRPUIUFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyrazin-2-yl)-1-{2-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}propan-1-one
• IUPAC传统名: 3-(pyrazin-2-yl)-1-{2-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}propan-1-one
• 别名: 2-(3-oxo-3-{2-[5-(1-pyrrolidinylcarbonyl)-2-thienyl]-1-pyrrolidinyl}propyl)pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0736872
• LogD (pH = 7.4): 1.0736917
• Log P: 1.0736917
• 摩尔折射率: 103.7552 cm^3
• 极化性: 39.67177 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.5
• LOG S: -2.88
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5