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

• ChemBase编号: 437439
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1cc3c(n1C)c(C)ccc3)nc[nH]2
• InChI: InChI=1S/C22H27N5O/c1-15-5-4-6-16-13-18(26(3)19(15)16)21(28)27-11-8-22(9-12-27)20-17(23-14-24-20)7-10-25(22)2/h4-6,13-14H,7-12H2,1-3H3,(H,23,24)
• InChIKey: FMIWHWPTWPBWIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(1,7-dimethyl-1H-indole-2-carbonyl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(1,7-dimethylindole-2-carbonyl)-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(1,7-dimethyl-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: 12.95562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0830944
• LogD (pH = 7.4): 1.334077
• Log P: 1.7007152
• 摩尔折射率: 111.6653 cm^3
• 极化性: 43.031326 Å^3
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.82
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 1