3-(1H-indol-3-yl)-1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one

• ChemBase编号: 673240
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)CCc1c[nH]c3c1cccc3)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCc1c2nc[nH]1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H27N5O/c1-26-11-8-19-21(25-15-24-19)22(26)9-12-27(13-10-22)20(28)7-6-16-14-23-18-5-3-2-4-17(16)18/h2-5,14-15,23H,6-13H2,1H3,(H,24,25)
• InChIKey: RHLPFEGAVFXAOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955352
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.28885475
• LogD (pH = 7.4): 1.1171665
• Log P: 1.4683506
• 摩尔折射率: 110.5023 cm^3
• 极化性: 43.40366 Å^3
• 极化表面积: 68.02 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: 2.05
• LOG S: -3.7
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3