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

• ChemBase编号: 579078
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)CC2(CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCC2(C1)CCCN(C2)CC1CCCCC1
• InChI: InChI=1S/C21H31N3O2/c25-20(19-7-12-24(26)13-8-19)23-14-10-21(17-23)9-4-11-22(16-21)15-18-5-2-1-3-6-18/h7-8,12-13,18H,1-6,9-11,14-17H2
• InChIKey: IRUFQLNVPIAJCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 4-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]pyridin-1-ium-1-olate
• 别名: 7-(cyclohexylmethyl)-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): -2.0115116
• LogD (pH = 7.4): -1.1687435
• Log P: 1.4554745
• 摩尔折射率: 104.6118 cm^3
• 极化性: 39.68603 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: -3.81
• 极化表面积: 50.49 Å^2
• 可自由旋转的化学键: 3