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

• ChemBase编号: 355511
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)CCN1C(=O)CCCCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)C(O)Cc1c2cccc1)CCN1CCCCCC1=O
• InChI: InChI=1S/C22H30N2O3/c25-19-16-17-6-3-4-7-18(17)22(19)10-14-24(15-11-22)21(27)9-13-23-12-5-1-2-8-20(23)26/h3-4,6-7,19,25H,1-2,5,8-16H2
• InChIKey: HFKKKLQUQGDFQK-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)azepan-2-one
• IUPAC传统名: 1-(3-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-3-oxopropyl)azepan-2-one
• 别名: 1-[3-(2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl)-3-oxopropyl]-2-azepanone

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): 1.2787302
• LogD (pH = 7.4): 1.2787304
• Log P: 1.2787304
• 摩尔折射率: 104.7714 cm^3
• 极化性: 40.564396 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: 2.45
• LOG S: -3.99
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3