1'-(oxolan-3-ylmethyl)-1,2-dihydrospiro[indole-3,4'-piperidine]

• ChemBase编号: 666199
• 分子式: C17H24N2O
• 平均质量: 272.38526
• 单一同位素质量: 272.1888634
• SMILES: N1c2c(C3(C1)CCN(CC1COCC1)CC3)cccc2
• Canonical SMILES: C1OCC(C1)CN1CCC2(CC1)CNc1c2cccc1
• InChI: InChI=1S/C17H24N2O/c1-2-4-16-15(3-1)17(13-18-16)6-8-19(9-7-17)11-14-5-10-20-12-14/h1-4,14,18H,5-13H2
• InChIKey: RICDGYCQFNXPKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(oxolan-3-ylmethyl)-1,2-dihydrospiro[indole-3,4'-piperidine]
• IUPAC传统名: 1'-(oxolan-3-ylmethyl)-1,2-dihydrospiro[indole-3,4'-piperidine]
• 别名: 1'-(tetrahydrofuran-3-ylmethyl)-1,2-dihydrospiro[indole-3,4'-piperidine]

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9849526
• LogD (pH = 7.4): -1.1821686
• Log P: 1.4907647
• 摩尔折射率: 83.5497 cm^3
• 极化性: 31.686335 Å^3
• 极化表面积: 24.5 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: 2
• 质子供体: 1
• Log P: 1.59
• LOG S: -1.54
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 2