9-(2-methoxy-4-methylbenzoyl)-2-(propan-2-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 777263
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)C(C)C)CC2)c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1C(=O)N1CCC2(CC1)CCC(=O)N(C2)C(C)C
• InChI: InChI=1S/C21H30N2O3/c1-15(2)23-14-21(8-7-19(23)24)9-11-22(12-10-21)20(25)17-6-5-16(3)13-18(17)26-4/h5-6,13,15H,7-12,14H2,1-4H3
• InChIKey: BEQGRXRUZGSUJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxy-4-methylbenzoyl)-2-(propan-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-isopropyl-9-(2-methoxy-4-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-isopropyl-9-(2-methoxy-4-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2849143
• LogD (pH = 7.4): 2.2849147
• Log P: 2.2849147
• 摩尔折射率: 102.7637 cm^3
• 极化性: 39.29622 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.73
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3