4-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 338892
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)CC2(CN(CCc3ccccc3)CCC2)CC1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCC2(C1)CCCN(C2)CCc1ccccc1
• InChI: InChI=1S/C22H27N3O2/c26-21(20-8-14-25(27)15-9-20)24-16-11-22(18-24)10-4-12-23(17-22)13-7-19-5-2-1-3-6-19/h1-3,5-6,8-9,14-15H,4,7,10-13,16-18H2
• InChIKey: AXELBCQIDKKPIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 4-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]pyridin-1-ium-1-olate
• 别名: 2-(1-oxidoisonicotinoyl)-7-(2-phenylethyl)-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): -1.9447767
• LogD (pH = 7.4): -0.47087455
• Log P: 1.3543255
• 摩尔折射率: 108.2344 cm^3
• 极化性: 40.723774 Å^3
• 极化表面积: 50.49 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: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.98
• 极化表面积: 50.49 Å^2
• 可自由旋转的化学键: 4