3-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 337925
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(c(onc1C)C)CN1CCC2(C(=O)NCCCN2C)CC1
• Canonical SMILES: Cc1onc(c1CN1CCC2(CC1)N(C)CCCNC2=O)C
• InChI: InChI=1S/C16H26N4O2/c1-12-14(13(2)22-18-12)11-20-9-5-16(6-10-20)15(21)17-7-4-8-19(16)3/h4-11H2,1-3H3,(H,17,21)
• InChIKey: GXQRAPUNQWPMOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-[(3,5-dimethylisoxazol-4-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 13.874759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1561346
• LogD (pH = 7.4): -1.6570657
• Log P: -0.3517757
• 摩尔折射率: 86.9747 cm^3
• 极化性: 32.907093 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.75
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 2