1-[1'-(1-ethylpyrrolidine-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one

• ChemBase编号: 701448
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)C1CN(CC1)CC)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C1CCN(C1)CC)nc[nH]2
• InChI: InChI=1S/C20H31N5O3/c1-3-23-8-4-15(12-23)19(27)24-10-6-20(7-11-24)18-16(21-14-22-18)5-9-25(20)17(26)13-28-2/h14-15H,3-13H2,1-2H3,(H,21,22)
• InChIKey: LGUIMSXDDZUAEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(1-ethylpyrrolidine-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[1'-(1-ethylpyrrolidine-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 1'-[(1-ethylpyrrolidin-3-yl)carbonyl]-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.1160154
• LogD (pH = 7.4): -3.318976
• Log P: -1.3017744
• 摩尔折射率: 106.5374 cm^3
• 极化性: 40.92944 Å^3
• 极化表面积: 81.77 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: 0.08
• LOG S: -3.42
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 4