4-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 714340
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)c2cc[n+]([O-])cc2)CC1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C19H25N3O3/c23-17(16-5-10-22(25)11-6-16)21-12-8-19(14-21)7-2-9-20(18(19)24)13-15-3-1-4-15/h5-6,10-11,15H,1-4,7-9,12-14H2
• InChIKey: PTYUOZPKDUUYGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 4-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]pyridin-1-ium-1-olate
• 别名: 7-(cyclobutylmethyl)-2-(1-oxidoisonicotinoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.02954163
• LogD (pH = 7.4): -0.029536203
• Log P: -0.029536134
• 摩尔折射率: 95.2411 cm^3
• 极化性: 35.719666 Å^3
• 极化表面积: 67.56 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: 0.04
• LOG S: -3.48
• 极化表面积: 67.56 Å^2
• 可自由旋转的化学键: 3