4-({[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}carbamoyl)pyridin-1-ium-1-olate

• ChemBase编号: 786827
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: [n+]1([O-])ccc(C(=O)NCC2OC3(CCN(CC3)CCCc3ccccc3)CC2)cc1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)NCC1CCC2(O1)CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C24H31N3O3/c28-23(21-9-15-27(29)16-10-21)25-19-22-8-11-24(30-22)12-17-26(18-13-24)14-4-7-20-5-2-1-3-6-20/h1-3,5-6,9-10,15-16,22H,4,7-8,11-14,17-19H2,(H,25,28)
• InChIKey: MVMJOMSQFNATSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}carbamoyl)pyridin-1-ium-1-olate
• IUPAC传统名: 4-({[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}carbamoyl)pyridin-1-ium-1-olate
• 别名: N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}isonicotinamide 1-oxide

理论计算性质

JChem

• Acid pKa: 14.179001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.011819
• LogD (pH = 7.4): -0.80698335
• Log P: 1.3965997
• 摩尔折射率: 118.7525 cm^3
• 极化性: 45.100945 Å^3
• 极化表面积: 68.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -5.98
• 极化表面积: 68.51 Å^2
• 可自由旋转的化学键: 7