1'-[(2,3-dimethyl-1H-indol-7-yl)methyl]-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 665305
• 分子式: C23H31N5
• 平均质量: 377.52574
• 单一同位素质量: 377.25794602
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(Cc1c3[nH]c(c(c3ccc1)C)C)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)Cc1cccc3c1[nH]c(c3C)C)nc[nH]2
• InChI: InChI=1S/C23H31N5/c1-4-28-11-8-20-22(25-15-24-20)23(28)9-12-27(13-10-23)14-18-6-5-7-19-16(2)17(3)26-21(18)19/h5-7,15,26H,4,8-14H2,1-3H3,(H,24,25)
• InChIKey: CHHJNOAQLFMRCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(2,3-dimethyl-1H-indol-7-yl)methyl]-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-[(2,3-dimethyl-1H-indol-7-yl)methyl]-5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(2,3-dimethyl-1H-indol-7-yl)methyl]-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955409
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0476652
• LogD (pH = 7.4): 1.6953512
• Log P: 2.7568116
• 摩尔折射率: 116.4603 cm^3
• 极化性: 45.45021 Å^3
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.84
• LOG S: -3.37
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 3