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

• ChemBase编号: 611692
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)c2c[n+]([O-])ccc2)CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1ccc[n+](c1)[O-]
• InChI: InChI=1S/C22H27N3O2/c1-18-5-2-6-19(13-18)14-23-10-4-8-22(16-23)9-12-24(17-22)21(26)20-7-3-11-25(27)15-20/h2-3,5-7,11,13,15H,4,8-10,12,14,16-17H2,1H3
• InChIKey: AFRAGMLQSBRKIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}pyridin-1-ium-1-olate
• IUPAC传统名: 3-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}pyridin-1-ium-1-olate
• 别名: 7-(3-methylbenzyl)-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): -1.5982789
• LogD (pH = 7.4): 0.015826328
• Log P: 1.5790857
• 摩尔折射率: 108.5206 cm^3
• 极化性: 40.721443 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: 1.92
• LOG S: -3.97
• 极化表面积: 50.49 Å^2
• 可自由旋转的化学键: 3