1-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one

• ChemBase编号: 828244
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCC2(OCCC2)CC1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C17H27N3O2/c1-13(2)15-18-8-11-20(15)14(3)16(21)19-9-6-17(7-10-19)5-4-12-22-17/h8,11,13-14H,4-7,9-10,12H2,1-3H3
• InChIKey: DZPFQIQTOVJQLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}propan-1-one
• 别名: 8-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4722617
• LogD (pH = 7.4): 1.2903377
• Log P: 1.422948
• 摩尔折射率: 85.6518 cm^3
• 极化性: 33.293774 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.59
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3