3-(2-{5-acetyl-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: 857815
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)CN1C(=O)OCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C)CN1CCOC1=O
• InChI: InChI=1S/C17H23N5O4/c1-12(23)22-5-2-13-15(19-11-18-13)17(22)3-6-20(7-4-17)14(24)10-21-8-9-26-16(21)25/h11H,2-10H2,1H3,(H,18,19)
• InChIKey: HTGGNHCVOTWTPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{5-acetyl-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-acetyl-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-acetyl-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

Provided by Chembridge

• 极化表面积: 98.84 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.42

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.349975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.570823
• LogD (pH = 7.4): -2.1283607
• Log P: -2.1162665
• 摩尔折射率: 91.7189 cm^3
• 极化性: 35.1852 Å^3
• 极化表面积: 98.84 Å^2