1-(1-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)pyrrolidin-2-one

• ChemBase编号: 794452
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: c1(C(=O)N2CCC(N3C(=O)CCC3)CC2)oc(cc1)CSc1ncccn1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)C(=O)c1ccc(o1)CSc1ncccn1
• InChI: InChI=1S/C19H22N4O3S/c24-17-3-1-10-23(17)14-6-11-22(12-7-14)18(25)16-5-4-15(26-16)13-27-19-20-8-2-9-21-19/h2,4-5,8-9,14H,1,3,6-7,10-13H2
• InChIKey: UIXIKAGFIPAYIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)pyrrolidin-2-one
• IUPAC传统名: 1-(1-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)pyrrolidin-2-one
• 别名: 1-(1-{5-[(pyrimidin-2-ylthio)methyl]-2-furoyl}piperidin-4-yl)pyrrolidin-2-one

理论计算性质

JChem

• LogD (pH = 7.4): 0.5804691
• Log P: 0.5804699
• 摩尔折射率: 104.0008 cm^3
• 极化性: 39.13422 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5804009

Provided by Chembridge

• Log P: 0.85
• LOG S: -2.74
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0