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

• ChemBase编号: 588512
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: c1(c(onc1C)C)CN1CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)Cc2c(C)noc2C)CCC1=O
• InChI: InChI=1S/C19H31N3O2/c1-4-5-11-22-14-19(9-7-18(22)23)8-6-10-21(13-19)12-17-15(2)20-24-16(17)3/h4-14H2,1-3H3
• InChIKey: PLBKAQUAJNOABM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8045739
• LogD (pH = 7.4): 0.96192724
• Log P: 1.9744693
• 摩尔折射率: 96.6656 cm^3
• 极化性: 36.893936 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: 2.46
• LOG S: -3.73
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5