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

• ChemBase编号: 338813
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(noc(c1)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2CCCC)CC1
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1noc(c1)C)nc[nH]2
• InChI: InChI=1S/C19H27N5O2/c1-3-4-8-24-9-5-15-17(21-13-20-15)19(24)6-10-23(11-7-19)18(25)16-12-14(2)26-22-16/h12-13H,3-11H2,1-2H3,(H,20,21)
• InChIKey: NRRCMJNMNKPEFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0947827
• LogD (pH = 7.4): 0.46117756
• Log P: 1.2187108
• 摩尔折射率: 100.8567 cm^3
• 极化性: 37.59704 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.24
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4