3-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}pyridin-1-ium-1-olate

• ChemBase编号: 531622
• 分子式: C22H26FN3O3
• 平均质量: 399.4585432
• 单一同位素质量: 399.19581993
• SMILES: N1(C(=O)c2c[n+]([O-])ccc2)CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1ccc[n+](c1)[O-])F
• InChI: InChI=1S/C22H26FN3O3/c1-29-19-5-6-20(23)18(12-19)13-24-9-3-7-22(15-24)8-11-25(16-22)21(27)17-4-2-10-26(28)14-17/h2,4-6,10,12,14H,3,7-9,11,13,15-16H2,1H3
• InChIKey: GLELZTAYEFDHQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}pyridin-1-ium-1-olate
• IUPAC传统名: 3-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}pyridin-1-ium-1-olate
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-[(1-oxido-3-pyridinyl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0739098
• LogD (pH = 7.4): 0.61355454
• Log P: 1.050695
• 摩尔折射率: 110.159 cm^3
• 极化性: 41.164124 Å^3
• 极化表面积: 59.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.5
• 极化表面积: 59.72 Å^2
• 可自由旋转的化学键: 3