1'-(5-methoxy-1H-indole-2-carbonyl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 366852
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1[nH]c3c(c1)cc(cc3)OC)CC2
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C21H25N5O2/c1-25-8-5-17-19(23-13-22-17)21(25)6-9-26(10-7-21)20(27)18-12-14-11-15(28-2)3-4-16(14)24-18/h3-4,11-13,24H,5-10H2,1-2H3,(H,22,23)
• InChIKey: LUWVMKYYJFMTDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.480305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.97577465
• LogD (pH = 7.4): 0.44053498
• Log P: 0.8059465
• 摩尔折射率: 108.1906 cm^3
• 极化性: 42.0138 Å^3
• 极化表面积: 77.25 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: 4
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.35
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 2