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

• ChemBase编号: 756588
• 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)C1(ON=C(C1)C)C)CC2
• Canonical SMILES: CC1=NOC(C1)(C)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C20H27N5O3/c1-13-11-19(2,28-23-13)18(27)24-9-6-20(7-10-24)16-15(21-12-22-16)5-8-25(20)17(26)14-3-4-14/h12,14H,3-11H2,1-2H3,(H,21,22)
• InChIKey: OAPZGYWRCHXDLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(3,5-dimethyl-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'-(3,5-dimethyl-4H-1,2-oxazole-5-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[(3,5-dimethyl-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: 12.349971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5830337
• LogD (pH = 7.4): -0.13666034
• Log P: -0.124515936
• 摩尔折射率: 102.3019 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.86
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 2