8-[2-(morpholin-4-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 858293
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(C(=O)N2CCC3(OC(=O)NC3)CC2)c(N2CCOCC2)cccc1
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)C(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C18H23N3O4/c22-16(21-7-5-18(6-8-21)13-19-17(23)25-18)14-3-1-2-4-15(14)20-9-11-24-12-10-20/h1-4H,5-13H2,(H,19,23)
• InChIKey: STFFSVIPWMGYSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(morpholin-4-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(morpholin-4-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2-morpholin-4-ylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.727146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5623406
• LogD (pH = 7.4): 0.5623391
• Log P: 0.562341
• 摩尔折射率: 92.8027 cm^3
• 极化性: 35.024265 Å^3
• 极化表面积: 71.11 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: 1
• Log P: -0.19
• LOG S: -2.86
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 2