1-(3-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-3-oxopropyl)-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 351553
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)CCn1c(=O)cccc1C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)C(O)Cc1c2cccc1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C22H26N2O3/c1-16-5-4-8-21(27)24(16)12-9-20(26)23-13-10-22(11-14-23)18-7-3-2-6-17(18)15-19(22)25/h2-8,19,25H,9-15H2,1H3
• InChIKey: YLTHOQDBNKTXSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-3-oxopropyl)-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(3-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-3-oxopropyl)-6-methylpyridin-2-one
• 别名: 1-[3-(2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl)-3-oxopropyl]-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 14.484297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1881368
• LogD (pH = 7.4): 1.1881369
• Log P: 1.1881369
• 摩尔折射率: 107.1759 cm^3
• 极化性: 40.079323 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.68
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 3