2-[6-(4-fluorophenyl)pyridazin-3-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 671604
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(c2nnc(c3ccc(cc3)F)cc2)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1ccc(nn1)c1ccc(cc1)F
• InChI: InChI=1S/C21H25FN4O2/c1-28-14-13-25-11-2-9-21(20(25)27)10-12-26(15-21)19-8-7-18(23-24-19)16-3-5-17(22)6-4-16/h3-8H,2,9-15H2,1H3
• InChIKey: KHZWPOAEJHALMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(4-fluorophenyl)pyridazin-3-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[6-(4-fluorophenyl)pyridazin-3-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[6-(4-fluorophenyl)pyridazin-3-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5530727
• LogD (pH = 7.4): 2.5589406
• Log P: 2.559016
• 摩尔折射率: 107.1435 cm^3
• 极化性: 40.98544 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.35
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5