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

• ChemBase编号: 731192
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(c(onc1C)C)CN1CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)Cc2c(C)noc2C)CCC1=O
• InChI: InChI=1S/C18H29N3O3/c1-14-16(15(2)24-19-14)11-20-8-4-6-18(12-20)7-5-17(22)21(13-18)9-10-23-3/h4-13H2,1-3H3
• InChIKey: AMQRIHNRAUAPSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.175448
• LogD (pH = 7.4): -0.4089468
• Log P: 0.6035948
• 摩尔折射率: 93.8355 cm^3
• 极化性: 35.764515 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.39
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5