8-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 579951
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(c(onc1C)C)CN1CC2(CN(C(=O)CC2)CCc2ncccc2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCCN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C22H30N4O2/c1-17-20(18(2)28-24-17)14-25-12-5-9-22(15-25)10-7-21(27)26(16-22)13-8-19-6-3-4-11-23-19/h3-4,6,11H,5,7-10,12-16H2,1-2H3
• InChIKey: DJUCPCPRVONHGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(3,5-dimethylisoxazol-4-yl)methyl]-2-(2-pyridin-2-ylethyl)-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): -1.3471602
• LogD (pH = 7.4): 0.46272916
• Log P: 1.4758556
• 摩尔折射率: 109.4249 cm^3
• 极化性: 41.90524 Å^3
• 极化表面积: 62.47 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: 1.56
• LOG S: -2.02
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5