7-methyl-2-[2-(morpholin-4-yl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 708258
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2c(N3CCOCC3)cccc2)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C20H27N3O3/c1-21-9-4-7-20(19(21)25)8-10-23(15-20)18(24)16-5-2-3-6-17(16)22-11-13-26-14-12-22/h2-3,5-6H,4,7-15H2,1H3
• InChIKey: RIJMVDRGJADPQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[2-(morpholin-4-yl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[2-(morpholin-4-yl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-(2-morpholin-4-ylbenzoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1126902
• LogD (pH = 7.4): 1.1126907
• Log P: 1.1126907
• 摩尔折射率: 101.0458 cm^3
• 极化性: 37.972237 Å^3
• 极化表面积: 53.09 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: -0.55
• LOG S: -2.65
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2