8-[2-(morpholin-4-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 569443
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N2CCC3(CC(=O)NC3)CC2)c(N2CCOCC2)cccc1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C19H25N3O3/c23-17-13-19(14-20-17)5-7-22(8-6-19)18(24)15-3-1-2-4-16(15)21-9-11-25-12-10-21/h1-4H,5-14H2,(H,20,23)
• InChIKey: HIOISYRXIUBSLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(morpholin-4-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(morpholin-4-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[2-(4-morpholinyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.154263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37707987
• LogD (pH = 7.4): 0.3770802
• Log P: 0.37708026
• 摩尔折射率: 96.0973 cm^3
• 极化性: 36.13589 Å^3
• 极化表面积: 61.88 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: 1
• Log P: -1.69
• LOG S: -1.57
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2