5-methyl-1'-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 532357
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1cc3c(OC(C3)C)cc1)CC2
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)C(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C21H26N4O2/c1-14-11-16-12-15(3-4-18(16)27-14)20(26)25-9-6-21(7-10-25)19-17(22-13-23-19)5-8-24(21)2/h3-4,12-14H,5-11H2,1-2H3,(H,22,23)
• InChIKey: NVHXAOFAGWFPLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-methyl-1'-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)carbonyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5070845
• LogD (pH = 7.4): 0.89615786
• Log P: 1.243647
• 摩尔折射率: 104.955 cm^3
• 极化性: 39.683594 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.26
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 1