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

• ChemBase编号: 712948
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1cc3oc(nc3cc1)C)CC2
• Canonical SMILES: Cc1nc2c(o1)cc(cc2)C(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C20H23N5O2/c1-13-23-15-4-3-14(11-17(15)27-13)19(26)25-9-6-20(7-10-25)18-16(21-12-22-18)5-8-24(20)2/h3-4,11-12H,5-10H2,1-2H3,(H,21,22)
• InChIKey: AOZYYYHMJXFNDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-(2-methyl-1,3-benzoxazole-6-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-(2-methyl-1,3-benzoxazole-6-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-methyl-1'-[(2-methyl-1,3-benzoxazol-6-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): -1.3063387
• LogD (pH = 7.4): 0.083759785
• Log P: 0.41453898
• 摩尔折射率: 101.8692 cm^3
• 极化性: 39.551353 Å^3
• 极化表面积: 78.26 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: 5
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.35
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 1