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

• ChemBase编号: 648268
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)C1ON=C(C1)C(C)C)CC2
• Canonical SMILES: CC(C1=NOC(C1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)C
• InChI: InChI=1S/C21H29N5O3/c1-13(2)16-11-17(29-24-16)20(28)25-9-6-21(7-10-25)18-15(22-12-23-18)5-8-26(21)19(27)14-3-4-14/h12-14,17H,3-11H2,1-2H3,(H,22,23)
• InChIKey: GWNFMBZRZCPDDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-[3-(propan-2-yl)-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-isopropyl-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-isopropyl-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

• LogD (pH = 7.4): 0.6741043
• Log P: 0.6862403
• 摩尔折射率: 106.79 cm^3
• 极化性: 41.25828 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
• Acid pKa: 12.349567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22838162

Provided by Chembridge

• Log P: 1.33
• LOG S: -3.25
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1