2-(3-methoxypropyl)-9-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 730103
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: n1c(noc1c1ccccc1)CN1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CCN(CC2)Cc2noc(n2)c2ccccc2)CCC1=O
• InChI: InChI=1S/C22H30N4O3/c1-28-15-5-12-26-17-22(9-8-20(26)27)10-13-25(14-11-22)16-19-23-21(29-24-19)18-6-3-2-4-7-18/h2-4,6-7H,5,8-17H2,1H3
• InChIKey: HSZBPRPRTXVBKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-9-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-9-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methoxypropyl)-9-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.78842354
• LogD (pH = 7.4): 2.0582004
• Log P: 2.1693065
• 摩尔折射率: 122.9001 cm^3
• 极化性: 43.46875 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.35
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7