8-[2-(benzyloxy)benzoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 790972
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(OCc3ccccc3)cccc1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)C(=O)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C22H24N2O4/c1-23-16-22(28-21(23)26)11-13-24(14-12-22)20(25)18-9-5-6-10-19(18)27-15-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3
• InChIKey: OZGWSSJDZIDTFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(benzyloxy)benzoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(benzyloxy)benzoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[2-(benzyloxy)benzoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4632754
• LogD (pH = 7.4): 2.4632754
• Log P: 2.4632754
• 摩尔折射率: 105.2721 cm^3
• 极化性: 40.453903 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.2
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4