1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-(pyrrolidin-1-yl)ethane-1,2-dione

• ChemBase编号: 509286
• 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)C(=O)N1CCCC1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C(=O)N1CCCC1)nc[nH]2
• InChI: InChI=1S/C19H27N5O4/c1-28-12-15(25)24-9-4-14-16(21-13-20-14)19(24)5-10-23(11-6-19)18(27)17(26)22-7-2-3-8-22/h13H,2-12H2,1H3,(H,20,21)
• InChIKey: CPGWLCJDOMVYOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-(pyrrolidin-1-yl)ethane-1,2-dione
• IUPAC传统名: 1-[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-(pyrrolidin-1-yl)ethane-1,2-dione
• 别名: 5-(methoxyacetyl)-1'-[oxo(pyrrolidin-1-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3052852
• LogD (pH = 7.4): -1.8628395
• Log P: -1.8507458
• 摩尔折射率: 101.769 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.79
• LOG S: -1.82
• 极化表面积: 98.84 Å^2
• 可自由旋转的化学键: 3