1-{4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecan-11-yl}-2-methylpropan-1-one

• ChemBase编号: 860087
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(n(c(nc1)C)C)CN1CC2(CN(C(=O)C(C)C)CCOC2)OCC1
• Canonical SMILES: O=C(N1CCOCC2(C1)OCCN(C2)Cc1cnc(n1C)C)C(C)C
• InChI: InChI=1S/C18H30N4O3/c1-14(2)17(23)22-6-7-24-13-18(12-22)11-21(5-8-25-18)10-16-9-19-15(3)20(16)4/h9,14H,5-8,10-13H2,1-4H3
• InChIKey: POTYBKQTQOFTNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecan-11-yl}-2-methylpropan-1-one
• IUPAC传统名: 1-{4-[(2,3-dimethylimidazol-4-yl)methyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecan-11-yl}-2-methylpropan-1-one
• 别名: 4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-11-isobutyryl-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3086816
• LogD (pH = 7.4): -0.059692282
• Log P: 0.09851035
• 摩尔折射率: 95.9709 cm^3
• 极化性: 37.2914 Å^3
• 极化表面积: 59.83 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: 5
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.64
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 3