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

• ChemBase编号: 616071
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)C1ON=C(C1)C)CC2
• Canonical SMILES: CC1=NOC(C1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C19H25N5O3/c1-12-10-15(27-22-12)18(26)23-8-5-19(6-9-23)16-14(20-11-21-16)4-7-24(19)17(25)13-2-3-13/h11,13,15H,2-10H2,1H3,(H,20,21)
• InChIKey: LEUGKOTUXTTWRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(3-methyl-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-methyl-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-methyl-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: 12.349584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0156602
• LogD (pH = 7.4): -0.56942445
• Log P: -0.55728185
• 摩尔折射率: 97.5886 cm^3
• 极化性: 37.593857 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: 0.45
• LOG S: -2.29
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 2