5-methyl-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: 456124
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)C1ON=C(C1)C(C)C)CC2
• Canonical SMILES: CC(C1=NOC(C1)C(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1)C
• InChI: InChI=1S/C18H27N5O2/c1-12(2)14-10-15(25-21-14)17(24)23-8-5-18(6-9-23)16-13(19-11-20-16)4-7-22(18)3/h11-12,15H,4-10H2,1-3H3,(H,19,20)
• InChIKey: NCBFCKGIXGGHCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-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: 1'-(3-isopropyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)carbonyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.42
• LOG S: -2.93
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5

JChem

• LogD (pH = 5.5): -1.0834867
• LogD (pH = 7.4): 0.32829213
• Log P: 0.67954975
• 摩尔折射率: 95.1196 cm^3
• 极化性: 36.672306 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.953997
• 质子受体: 5
• 质子供体: 1