8-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 614006
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(noc1C(C)C)N1CC2(CN(C(=O)CC2)Cc2ncccc2)CCC1
• Canonical SMILES: CC(c1onc(n1)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1)C
• InChI: InChI=1S/C20H27N5O2/c1-15(2)18-22-19(23-27-18)24-11-5-8-20(13-24)9-7-17(26)25(14-20)12-16-6-3-4-10-21-16/h3-4,6,10,15H,5,7-9,11-14H2,1-2H3
• InChIKey: HNPCUCQBABNFKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-isopropyl-1,2,4-oxadiazol-3-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(5-isopropyl-1,2,4-oxadiazol-3-yl)-2-(2-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.4157243
• LogD (pH = 7.4): 2.4331841
• Log P: 2.4334116
• 摩尔折射率: 103.6324 cm^3
• 极化性: 38.898354 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 0.68
• LOG S: -1.17
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5