4-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 844673
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: n1c(cc(o1)CN1CC2(N(CC1)C)CCN(C(=O)CC2)C)C1CCCCC1
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)Cc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C21H34N4O2/c1-23-11-10-21(9-8-20(23)26)16-25(13-12-24(21)2)15-18-14-19(22-27-18)17-6-4-3-5-7-17/h14,17H,3-13,15-16H2,1-2H3
• InChIKey: XWIQDHAHVOEBOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(3-cyclohexylisoxazol-5-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0364468
• LogD (pH = 7.4): 0.7214707
• Log P: 1.8072184
• 摩尔折射率: 107.3748 cm^3
• 极化性: 41.45268 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.35
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 3