3-methyl-7-[2-(morpholin-4-yl)benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 549946
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: C(=O)(c1c(N2CCOCC2)cccc1)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C18H23N3O4/c1-19-12-18(25-17(19)23)6-7-21(13-18)16(22)14-4-2-3-5-15(14)20-8-10-24-11-9-20/h2-5H,6-13H2,1H3
• InChIKey: ZVOQGDVKLMNDPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[2-(morpholin-4-yl)benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-[2-(morpholin-4-yl)benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[2-(4-morpholinyl)benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.726057
• LogD (pH = 7.4): 0.7260573
• Log P: 0.7260573
• 摩尔折射率: 92.834 cm^3
• 极化性: 35.024242 Å^3
• 极化表面积: 62.32 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: 4
• 质子供体: 0
• Log P: -1.1
• LOG S: -2.09
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 2