1-[(1-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 330615
• 分子式: C21H32N2O3S
• 平均质量: 392.55538
• 单一同位素质量: 392.21336389
• SMILES: c1(C(=O)N2CCC(CN3C(=O)CCC3)CC2)oc(c(c1)CSCCCC)C
• Canonical SMILES: CCCCSCc1cc(oc1C)C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C21H32N2O3S/c1-3-4-12-27-15-18-13-19(26-16(18)2)21(25)22-10-7-17(8-11-22)14-23-9-5-6-20(23)24/h13,17H,3-12,14-15H2,1-2H3
• InChIKey: ZADSVEYJCAECEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• 别名: 1-[(1-{4-[(butylthio)methyl]-5-methyl-2-furoyl}-4-piperidinyl)methyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5635002
• LogD (pH = 7.4): 2.5635002
• Log P: 2.5635002
• 摩尔折射率: 111.3243 cm^3
• 极化性: 42.24409 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.58
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8