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

• ChemBase编号: 445910
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: C12(c3c(nc[nH]3)CCN1Cc1nc3c([nH]1)c(c(cc3)C)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)N(CCc1c2[nH]cn1)Cc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C21H28N6/c1-14-4-5-16-19(15(14)2)25-18(24-16)12-27-9-6-17-20(23-13-22-17)21(27)7-10-26(3)11-8-21/h4-5,13H,6-12H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: RVQGCOVZZWHJOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.060471
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9932075
• LogD (pH = 7.4): 0.45350206
• Log P: 1.847201
• 摩尔折射率: 108.438 cm^3
• 极化性: 42.69302 Å^3
• 极化表面积: 63.84 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: 2.02
• LOG S: -2.57
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 2