2-ethyl-9-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 366185
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: n1c(noc1COC)CN1CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: COCc1onc(n1)CN1CCC2(CC1)CN(CC)CC(C2)c1ccccc1
• InChI: InChI=1S/C22H32N4O2/c1-3-25-14-19(18-7-5-4-6-8-18)13-22(17-25)9-11-26(12-10-22)15-20-23-21(16-27-2)28-24-20/h4-8,19H,3,9-17H2,1-2H3
• InChIKey: UEHATTVUEHKHCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-ethyl-9-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-ethyl-9-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3476499
• LogD (pH = 7.4): 0.42613256
• Log P: 2.911186
• 摩尔折射率: 112.4734 cm^3
• 极化性: 43.017025 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.75
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6