2-(4-methylbenzoyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 517555
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(C(=O)c2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCOCC1
• InChI: InChI=1S/C21H28N2O3/c1-16-3-5-17(6-4-16)19(24)22-12-10-21(15-22)9-2-11-23(20(21)25)18-7-13-26-14-8-18/h3-6,18H,2,7-15H2,1H3
• InChIKey: AYUDSXDEEVVSSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylbenzoyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4-methylbenzoyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(4-methylbenzoyl)-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6977527
• LogD (pH = 7.4): 1.6977547
• Log P: 1.6977547
• 摩尔折射率: 101.0594 cm^3
• 极化性: 38.585472 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.76
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2