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

• ChemBase编号: 529360
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)C1ON=C(C1)CC)CC2
• Canonical SMILES: CCC1=NOC(C1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C20H27N5O3/c1-2-14-11-16(28-23-14)19(27)24-9-6-20(7-10-24)17-15(21-12-22-17)5-8-25(20)18(26)13-3-4-13/h12-13,16H,2-11H2,1H3,(H,21,22)
• InChIKey: WMJOSNGKNRCQDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[(3-ethyl-4,5-dihydroisoxazol-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: 12.349576
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3148731
• LogD (pH = 7.4): 0.13111457
• Log P: 0.14325403
• 摩尔折射率: 102.2155 cm^3
• 极化性: 39.42549 Å^3
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.85
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 3