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

• ChemBase编号: 406818
• 分子式: C20H25N5O4
• 平均质量: 399.4436
• 单一同位素质量: 399.19065431
• SMILES: c1(c(c(on1)C)CO)C(=O)N1CCC2(N(C(=O)C3CC3)CCc3c2nc[nH]3)CC1
• Canonical SMILES: OCc1c(C)onc1C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C20H25N5O4/c1-12-14(10-26)16(23-29-12)19(28)24-8-5-20(6-9-24)17-15(21-11-22-17)4-7-25(20)18(27)13-2-3-13/h11,13,26H,2-10H2,1H3,(H,21,22)
• InChIKey: XXNBPSKJTOSYKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-5-methyl-1,2-oxazol-4-yl]methanol
• IUPAC传统名: [3-({5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-5-methyl-1,2-oxazol-4-yl]methanol
• 别名: (3-{[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}-5-methylisoxazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 12.328092
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.320401
• LogD (pH = 7.4): -0.877942
• Log P: -0.86584747
• 摩尔折射率: 105.4694 cm^3
• 极化性: 39.18451 Å^3
• 极化表面积: 115.56 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: 6
• 质子供体: 2
• Log P: -2.34
• LOG S: -1.42
• 极化表面积: 115.56 Å^2
• 可自由旋转的化学键: 3