3-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 391263
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)c2c[n+]([O-])ccc2)CC2(CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)N1CCC2(C1)CCCN(C2)CC1CCCCC1
• InChI: InChI=1S/C21H31N3O2/c25-20(19-8-4-12-24(26)15-19)23-13-10-21(17-23)9-5-11-22(16-21)14-18-6-2-1-3-7-18/h4,8,12,15,18H,1-3,5-7,9-11,13-14,16-17H2
• InChIKey: RBWJGBDYEVXGPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 3-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]pyridin-1-ium-1-olate
• 别名: 7-(cyclohexylmethyl)-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): -2.0052528
• LogD (pH = 7.4): -1.1024805
• Log P: 1.4554745
• 摩尔折射率: 104.6118 cm^3
• 极化性: 39.686737 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: 2.16
• LOG S: -3.83
• 极化表面积: 50.49 Å^2
• 可自由旋转的化学键: 3