4-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}pyridin-1-ium-1-olate

• ChemBase编号: 324203
• 分子式: C21H23F2N3O2
• 平均质量: 387.4230264
• 单一同位素质量: 387.17583343
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H23F2N3O2/c22-18-4-1-3-17(19(18)23)13-24-9-2-7-21(14-24)8-12-25(15-21)20(27)16-5-10-26(28)11-6-16/h1,3-6,10-11H,2,7-9,12-15H2
• InChIKey: NZHSBZHGLUSYEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}pyridin-1-ium-1-olate
• IUPAC传统名: 4-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}pyridin-1-ium-1-olate
• 别名: 7-(2,3-difluorobenzyl)-2-(1-oxidoisonicotinoyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5439799
• LogD (pH = 7.4): 1.0499929
• Log P: 1.3510681
• 摩尔折射率: 103.9122 cm^3
• 极化性: 38.342083 Å^3
• 极化表面积: 50.49 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: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.94
• 极化表面积: 50.49 Å^2
• 可自由旋转的化学键: 3