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

• ChemBase编号: 773595
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1noc3c1CCCC3)nc[nH]2
• InChI: InChI=1S/C19H25N5O2/c1-23-9-6-14-17(21-12-20-14)19(23)7-10-24(11-8-19)18(25)16-13-4-2-3-5-15(13)26-22-16/h12H,2-11H2,1H3,(H,20,21)
• InChIKey: AJEQTHZLFVCCPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-methyl-1'-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-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): -0.7217821
• LogD (pH = 7.4): 0.6266345
• Log P: 0.91159827
• 摩尔折射率: 99.3471 cm^3
• 极化性: 36.801388 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: 0.15
• LOG S: -3.22
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 1