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

• ChemBase编号: 778542
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)CN1C(=O)OCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)CN1CCOC1=O
• InChI: InChI=1S/C19H25N5O4/c25-15(11-23-9-10-28-18(23)27)22-7-4-19(5-8-22)16-14(20-12-21-16)3-6-24(19)17(26)13-1-2-13/h12-13H,1-11H2,(H,20,21)
• InChIKey: VRCGJSOZVSNULO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.34997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7910237
• LogD (pH = 7.4): -1.3485645
• Log P: -1.3364702
• 摩尔折射率: 99.1181 cm^3
• 极化性: 38.127426 Å^3
• 极化表面积: 98.84 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: -0.48
• LOG S: -2.92
• 极化表面积: 98.84 Å^2
• 可自由旋转的化学键: 3