2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(2-methoxybutanoyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 406339
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)C(OC)CC)CC3)c(onc1C)C
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C)OC
• InChI: InChI=1S/C19H29N3O4/c1-5-16(25-4)18(24)21-8-6-19(7-9-21)10-17(23)22(12-19)11-15-13(2)20-26-14(15)3/h16H,5-12H2,1-4H3
• InChIKey: INFJUFFSEWTPLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(2-methoxybutanoyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(2-methoxybutanoyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-(2-methoxybutanoyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.19411089
• LogD (pH = 7.4): 0.19415304
• Log P: 0.19415359
• 摩尔折射率: 98.0875 cm^3
• 极化性: 37.329647 Å^3
• 极化表面积: 75.88 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: 0.85
• LOG S: -2.58
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5