2-benzyl-8-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 589924
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c(noc1C)CN1CC2(CN(C(=O)CC2)Cc2ccccc2)CCC1
• Canonical SMILES: Cc1onc(n1)CN1CCCC2(C1)CCC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-16-21-18(22-26-16)13-23-11-5-9-20(14-23)10-8-19(25)24(15-20)12-17-6-3-2-4-7-17/h2-4,6-7H,5,8-15H2,1H3
• InChIKey: VDLWWQZPGMTOJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-8-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-benzyl-8-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-benzyl-8-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3734162
• LogD (pH = 7.4): 2.2099617
• Log P: 2.243758
• 摩尔折射率: 100.7889 cm^3
• 极化性: 38.328285 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.48
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4