4-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1-oxaspiro[4.4]nonan-2-one

• ChemBase编号: 589147
• 分子式: C22H25NO3
• 平均质量: 351.4388
• 单一同位素质量: 351.18344367
• SMILES: C1(C(=O)N2CCC3(C=Cc4c3cccc4)CC2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C22H25NO3/c24-19-15-18(22(26-19)8-3-4-9-22)20(25)23-13-11-21(12-14-23)10-7-16-5-1-2-6-17(16)21/h1-2,5-7,10,18H,3-4,8-9,11-15H2
• InChIKey: SIPCXCDNCSNASJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1-oxaspiro[4.4]nonan-2-one
• IUPAC传统名: 4-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1-oxaspiro[4.4]nonan-2-one
• 别名: 4-(1'H-spiro[indene-1,4'-piperidin]-1'-ylcarbonyl)-1-oxaspiro[4.4]nonan-2-one

理论计算性质

Provided by Chembridge

• Log P: 3.03
• LOG S: -4.35
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 99.9287 cm^3
• 极化性: 38.6788 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 18.267105
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7887933
• LogD (pH = 7.4): 2.7887936
• Log P: 2.7887936