1'-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]

• ChemBase编号: 597433
• 分子式: C21H23ClN4
• 平均质量: 366.88712
• 单一同位素质量: 366.16112444
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CCC2(c3c(NC2)cccc3)CC1
• Canonical SMILES: Clc1cccc2c1c(CN1CCC3(CC1)CNc1c3cccc1)nn2C
• InChI: InChI=1S/C21H23ClN4/c1-25-19-8-4-6-16(22)20(19)18(24-25)13-26-11-9-21(10-12-26)14-23-17-7-3-2-5-15(17)21/h2-8,23H,9-14H2,1H3
• InChIKey: FJRHORPBLXWTRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]
• IUPAC传统名: 1'-[(4-chloro-1-methylindazol-3-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]
• 别名: 1'-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-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): 0.9632258
• LogD (pH = 7.4): 2.7360704
• Log P: 3.3287175
• 摩尔折射率: 119.0823 cm^3
• 极化性: 41.90932 Å^3
• 极化表面积: 33.09 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: 3.32
• LOG S: -3.7
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 2