1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethan-1-one

• ChemBase编号: 581439
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: n1c(onc1C(C)C)C1N(C(=O)CSCCN2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)CSCCN1CCCC1
• InChI: InChI=1S/C17H28N4O2S/c1-13(2)16-18-17(23-19-16)14-6-5-9-21(14)15(22)12-24-11-10-20-7-3-4-8-20/h13-14H,3-12H2,1-2H3
• InChIKey: SNKQMTDXGUEJCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethanone
• 别名: 3-isopropyl-5-[1-({[2-(1-pyrrolidinyl)ethyl]thio}acetyl)-2-pyrrolidinyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0655863
• LogD (pH = 7.4): 0.63636535
• Log P: 2.1194935
• 摩尔折射率: 98.1706 cm^3
• 极化性: 37.34319 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.48
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7