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

• ChemBase编号: 473322
• 分子式: C21H23F2N3O2
• 平均质量: 387.4230264
• 单一同位素质量: 387.17583343
• SMILES: N1(C(=O)c2c[n+]([O-])ccc2)CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H23F2N3O2/c22-18-5-4-16(11-19(18)23)12-24-8-2-6-21(14-24)7-10-25(15-21)20(27)17-3-1-9-26(28)13-17/h1,3-5,9,11,13H,2,6-8,10,12,14-15H2
• InChIKey: YSZQGTCOSLLRPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}pyridin-1-ium-1-olate
• IUPAC传统名: 3-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}pyridin-1-ium-1-olate
• 别名: 7-(3,4-difluorobenzyl)-2-[(1-oxido-3-pyridinyl)carbonyl]-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): -0.6513555
• LogD (pH = 7.4): 0.9905755
• Log P: 1.3510681
• 摩尔折射率: 103.9122 cm^3
• 极化性: 38.342903 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: -4.09
• 极化表面积: 50.49 Å^2
• 可自由旋转的化学键: 3