2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(pent-2-yn-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 532163
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(CN2C(=O)CC3(C2)CCN(CC3)CC#CCC)c(onc1C)C
• Canonical SMILES: CCC#CCN1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H27N3O2/c1-4-5-6-9-21-10-7-19(8-11-21)12-18(23)22(14-19)13-17-15(2)20-24-16(17)3/h4,7-14H2,1-3H3
• InChIKey: IYNFZMMBKPRJSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(pent-2-yn-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(pent-2-yn-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethylisoxazol-4-yl)methyl]-8-pent-2-yn-1-yl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1193228
• LogD (pH = 7.4): 0.6542492
• Log P: 1.559176
• 摩尔折射率: 96.027 cm^3
• 极化性: 35.79989 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.4
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5