8-chloro-2-{1,2-dihydrospiro[indole-3,4'-piperidine]-1'-ylmethyl}quinolin-4-ol

• ChemBase编号: 777514
• 分子式: C22H22ClN3O
• 平均质量: 379.88258
• 单一同位素质量: 379.14514002
• SMILES: c12nc(cc(c1cccc2Cl)O)CN1CCC2(c3c(NC2)cccc3)CC1
• Canonical SMILES: Oc1cc(CN2CCC3(CC2)CNc2c3cccc2)nc2c1cccc2Cl
• InChI: InChI=1S/C22H22ClN3O/c23-18-6-3-4-16-20(27)12-15(25-21(16)18)13-26-10-8-22(9-11-26)14-24-19-7-2-1-5-17(19)22/h1-7,12,24H,8-11,13-14H2,(H,25,27)
• InChIKey: INNYXAOBLOEMFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-{1,2-dihydrospiro[indole-3,4'-piperidine]-1'-ylmethyl}quinolin-4-ol
• IUPAC传统名: 8-chloro-2-{1,2-dihydrospiro[indole-3,4'-piperidine]-1'-ylmethyl}quinolin-4-ol
• 别名: 8-chloro-2-(1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-ylmethyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.926294
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9415888
• LogD (pH = 7.4): 3.4747007
• Log P: 3.7360687
• 摩尔折射率: 109.7534 cm^3
• 极化性: 43.061054 Å^3
• 极化表面积: 48.39 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: 3
• 质子供体: 2
• Log P: 3.59
• LOG S: -4.03
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 2