3-(3-hydroxy-1,2-oxazol-5-yl)-1-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one

• ChemBase编号: 350840
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)CCc1cc(no1)O)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)CCc1onc(c1)O)nc[nH]2
• InChI: InChI=1S/C19H27N5O3/c1-2-8-24-9-5-15-18(21-13-20-15)19(24)6-10-23(11-7-19)17(26)4-3-14-12-16(25)22-27-14/h12-13H,2-11H2,1H3,(H,20,21)(H,22,25)
• InChIKey: VLYHVCCLMNQWJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-{5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• 别名: 5-[3-oxo-3-(5-propyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)propyl]isoxazol-3-ol

理论计算性质

JChem

• Acid pKa: 5.974217
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0354033
• LogD (pH = 7.4): -0.5515549
• Log P: -0.53070796
• 摩尔折射率: 102.4563 cm^3
• 极化性: 38.50692 Å^3
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.92
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 5