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

• ChemBase编号: 693725
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: c1(c(onc1C)C)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)Cc1c(C)noc1C
• InChI: InChI=1S/C19H32N4O3/c1-15-17(16(2)26-20-15)13-22-10-9-21(3)19(14-22)6-5-18(24)23(8-7-19)11-12-25-4/h5-14H2,1-4H3
• InChIKey: NTCDQNNABLGMNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0013936
• LogD (pH = 7.4): -1.2611144
• Log P: -0.07369911
• 摩尔折射率: 102.4883 cm^3
• 极化性: 39.130005 Å^3
• 极化表面积: 62.05 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: 6
• 质子供体: 0
• Log P: 0.07
• LOG S: -3.23
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 5