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

• ChemBase编号: 743641
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)c2c(C)cccc2)CC3)c(onc1C)C
• Canonical SMILES: O=C1CC2(CN1Cc1c(C)noc1C)CCN(CC2)C(=O)c1ccccc1C
• InChI: InChI=1S/C22H27N3O3/c1-15-6-4-5-7-18(15)21(27)24-10-8-22(9-11-24)12-20(26)25(14-22)13-19-16(2)23-28-17(19)3/h4-7H,8-14H2,1-3H3
• InChIKey: LKLDMXIUFBLBLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6445414
• LogD (pH = 7.4): 1.6445838
• Log P: 1.6445843
• 摩尔折射率: 108.3279 cm^3
• 极化性: 40.36718 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -3.09
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3