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

• ChemBase编号: 346786
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• 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/C22H33N3O2/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/h8-9,14-15,19H,1-7,10-13,16-18H2
• InChIKey: IBIHVJBYWHVRBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 4-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]pyridin-1-ium-1-olate
• 别名: 7-(2-cyclohexylethyl)-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): -1.6115152
• LogD (pH = 7.4): -0.52203876
• Log P: 1.8220894
• 摩尔折射率: 109.2898 cm^3
• 极化性: 41.52696 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: 2.69
• LOG S: -4.31
• 极化表面积: 50.49 Å^2
• 可自由旋转的化学键: 4