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

• ChemBase编号: 379076
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C12(C(=O)N(CCc3ccccc3)CCC2)CN(C(=O)c2cc[n+]([O-])cc2)CC1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCC2(C1)CCCN(C2=O)CCc1ccccc1
• InChI: InChI=1S/C22H25N3O3/c26-20(19-8-14-25(28)15-9-19)24-16-11-22(17-24)10-4-12-23(21(22)27)13-7-18-5-2-1-3-6-18/h1-3,5-6,8-9,14-15H,4,7,10-13,16-17H2
• InChIKey: MJIQDYGPAYXCPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7584477
• LogD (pH = 7.4): 0.7584522
• Log P: 0.75845224
• 摩尔折射率: 108.0657 cm^3
• 极化性: 40.49136 Å^3
• 极化表面积: 67.56 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: 0.61
• LOG S: -4.39
• 极化表面积: 67.56 Å^2
• 可自由旋转的化学键: 4