4-[5-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}pyrrolidin-2-yl)thiophene-2-carbonyl]piperazin-2-one

• ChemBase编号: 523671
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: c1(sc(C2N(Cc3oc(cc3)CO)CCC2)cc1)C(=O)N1CC(=O)NCC1
• Canonical SMILES: OCc1ccc(o1)CN1CCCC1c1ccc(s1)C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C19H23N3O4S/c23-12-14-4-3-13(26-14)10-21-8-1-2-15(21)16-5-6-17(27-16)19(25)22-9-7-20-18(24)11-22/h3-6,15,23H,1-2,7-12H2,(H,20,24)
• InChIKey: HVTBFBSTFJRDPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}pyrrolidin-2-yl)thiophene-2-carbonyl]piperazin-2-one
• IUPAC传统名: 4-[5-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}pyrrolidin-2-yl)thiophene-2-carbonyl]piperazin-2-one
• 别名: 4-{[5-(1-{[5-(hydroxymethyl)-2-furyl]methyl}-2-pyrrolidinyl)-2-thienyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• LogD (pH = 7.4): 0.043694016
• Log P: 0.38408327
• 摩尔折射率: 101.8891 cm^3
• 极化性: 38.682285 Å^3
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.215511
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5834725

Provided by Chembridge

• Log P: 0.7
• LOG S: -2.64
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2