1'-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 748528
• 分子式: C21H26FN5
• 平均质量: 367.4630432
• 单一同位素质量: 367.21722408
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1n(c3c(c1)cc(cc3)F)C)CC2
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)CN1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C21H26FN5/c1-25-8-5-18-20(24-14-23-18)21(25)6-9-27(10-7-21)13-17-12-15-11-16(22)3-4-19(15)26(17)2/h3-4,11-12,14H,5-10,13H2,1-2H3,(H,23,24)
• InChIKey: SUDQFJHTMRVLFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-[(5-fluoro-1-methylindol-2-yl)methyl]-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955633
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7667985
• LogD (pH = 7.4): 0.99959636
• Log P: 1.9734001
• 摩尔折射率: 106.5114 cm^3
• 极化性: 41.43761 Å^3
• 极化表面积: 40.09 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: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.51
• 极化表面积: 40.09 Å^2
• 可自由旋转的化学键: 2