9-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 689910
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCc1c(onc1C)C)CC2)CC1OCCC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1)CCc1c(C)noc1C
• InChI: InChI=1S/C22H33N3O4/c1-16-19(17(2)29-23-16)5-6-20(26)24-11-9-22(10-12-24)8-7-21(27)25(15-22)14-18-4-3-13-28-18/h18H,3-15H2,1-2H3
• InChIKey: RSQKTGAKMYPXBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-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): 0.69452727
• LogD (pH = 7.4): 0.69458085
• Log P: 0.69458157
• 摩尔折射率: 110.1822 cm^3
• 极化性: 42.112556 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: 0.94
• LOG S: -2.94
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5