1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 691849
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)Cc1onc(c1)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)Cc1onc(c1)C
• InChI: InChI=1S/C20H25N5O3/c1-13-10-15(28-23-13)11-17(26)24-8-5-20(6-9-24)18-16(21-12-22-18)4-7-25(20)19(27)14-2-3-14/h10,12,14H,2-9,11H2,1H3,(H,21,22)
• InChIKey: QDCGICGOFSQFCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: 5-(cyclopropylcarbonyl)-1'-[(3-methylisoxazol-5-yl)acetyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.106931
• LogD (pH = 7.4): -0.66446704
• Log P: -0.6523727
• 摩尔折射率: 102.3962 cm^3
• 极化性: 38.716984 Å^3
• 极化表面积: 95.33 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: -0.16
• LOG S: -3.16
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 3