8-[4-methoxy-3-(morpholin-4-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 854615
• 分子式: C20H27N3O5
• 平均质量: 389.44548
• 单一同位素质量: 389.19507098
• SMILES: C(=O)(N1CCC2(OC(=O)NC2)CCC1)c1cc(N2CCOCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1N1CCOCC1)C(=O)N1CCCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C20H27N3O5/c1-26-17-4-3-15(13-16(17)22-9-11-27-12-10-22)18(24)23-7-2-5-20(6-8-23)14-21-19(25)28-20/h3-4,13H,2,5-12,14H2,1H3,(H,21,25)
• InChIKey: NCBDDRJUFGTBHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-methoxy-3-(morpholin-4-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[4-methoxy-3-(morpholin-4-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[4-methoxy-3-(4-morpholinyl)benzoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 摩尔折射率: 103.9105 cm^3
• 极化性: 39.39947 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.721423
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.92203194
• LogD (pH = 7.4): 0.9220305
• Log P: 0.92203236

Provided by Chembridge

• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.64