1'-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 601386
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(CC1(O)CNCCOC1)CC2
• Canonical SMILES: O=C1N(C)c2c(C31CCN(CC3)CC1(O)CNCCOC1)cccc2
• InChI: InChI=1S/C19H27N3O3/c1-21-16-5-3-2-4-15(16)19(17(21)23)6-9-22(10-7-19)13-18(24)12-20-8-11-25-14-18/h2-5,20,24H,6-14H2,1H3
• InChIKey: BIJVCIJMXJRARK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-1-methylspiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.293323
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.081279
• LogD (pH = 7.4): -2.365282
• Log P: -0.011249559
• 摩尔折射率: 95.9522 cm^3
• 极化性: 37.642296 Å^3
• 极化表面积: 65.04 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: 5
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.47
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 2