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

• ChemBase编号: 609131
• 分子式: C19H27N5O4
• 平均质量: 389.44878
• 单一同位素质量: 389.20630437
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)CN1C(=O)CCC1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CN1CCCC1=O)nc[nH]2
• InChI: InChI=1S/C19H27N5O4/c1-28-12-17(27)24-8-4-14-18(21-13-20-14)19(24)5-9-22(10-6-19)16(26)11-23-7-2-3-15(23)25/h13H,2-12H2,1H3,(H,20,21)
• InChIKey: WVAXPIGPVPXBLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9656906
• LogD (pH = 7.4): -2.5232449
• Log P: -2.511151
• 摩尔折射率: 101.413 cm^3
• 极化性: 38.838707 Å^3
• 极化表面积: 98.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.13
• LOG S: -2.38
• 极化表面积: 98.84 Å^2
• 可自由旋转的化学键: 4