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

• ChemBase编号: 459583
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(CC2)C1CCOCC1
• Canonical SMILES: O=C1N(C)c2c(C31CCN(CC3)C1CCOCC1)cccc2
• InChI: InChI=1S/C18H24N2O2/c1-19-16-5-3-2-4-15(16)18(17(19)21)8-10-20(11-9-18)14-6-12-22-13-7-14/h2-5,14H,6-13H2,1H3
• InChIKey: VATNKBSYCCSOQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-(oxan-4-yl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-(oxan-4-yl)spiro[indole-3,4'-piperidine]-2-one
• 别名: 1-methyl-1'-(tetrahydro-2H-pyran-4-yl)spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.129142
• LogD (pH = 7.4): -0.79699147
• Log P: 1.2394066
• 摩尔折射率: 86.7767 cm^3
• 极化性: 33.649864 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.35
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 1