4-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-1-oxaspiro[4.4]nonan-2-one

• ChemBase编号: 506108
• 分子式: C20H23NO3
• 平均质量: 325.40152
• 单一同位素质量: 325.1677936
• SMILES: C1(C(=O)N2CC=C(CC2)c2ccccc2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C20H23NO3/c22-18-14-17(20(24-18)10-4-5-11-20)19(23)21-12-8-16(9-13-21)15-6-2-1-3-7-15/h1-3,6-8,17H,4-5,9-14H2
• InChIKey: JTNUPOZGAZCNFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-1-oxaspiro[4.4]nonan-2-one
• IUPAC传统名: 4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1-oxaspiro[4.4]nonan-2-one
• 别名: 4-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]-1-oxaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 18.231068
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6073337
• LogD (pH = 7.4): 2.607334
• Log P: 2.607334
• 摩尔折射率: 91.794 cm^3
• 极化性: 35.727077 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.72
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 2