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

• ChemBase编号: 490086
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)CCc1n[nH]c3c1CCCC3)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCc1c2nc[nH]1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H30N6O/c1-26-11-8-18-20(23-14-22-18)21(26)9-12-27(13-10-21)19(28)7-6-17-15-4-2-3-5-16(15)24-25-17/h14H,2-13H2,1H3,(H,22,23)(H,24,25)
• InChIKey: PHJGGLGGFCZHMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.954338
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9933631
• LogD (pH = 7.4): 0.41284987
• Log P: 0.76403654
• 摩尔折射率: 110.1931 cm^3
• 极化性: 41.482918 Å^3
• 极化表面积: 80.91 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: 4
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.62
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3