2-[2-(dimethylamino)ethyl]-8-(5-phenyl-1,2,4-oxadiazol-3-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 345363
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1c(noc1c1ccccc1)N1CC2(CN(C(=O)CC2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)c2noc(n2)c2ccccc2)CCC1=O)C
• InChI: InChI=1S/C21H29N5O2/c1-24(2)13-14-25-15-21(11-9-18(25)27)10-6-12-26(16-21)20-22-19(28-23-20)17-7-4-3-5-8-17/h3-5,7-8H,6,9-16H2,1-2H3
• InChIKey: VIGLPGWLZJFHBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-(5-phenyl-1,2,4-oxadiazol-3-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-(5-phenyl-1,2,4-oxadiazol-3-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-(5-phenyl-1,2,4-oxadiazol-3-yl)-2,8-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): -0.33271092
• LogD (pH = 7.4): 1.4226041
• Log P: 2.521967
• 摩尔折射率: 121.1775 cm^3
• 极化性: 42.066784 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5
• 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: -3.69
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5