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

• ChemBase编号: 691962
• 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)C1N(CCC1)CC)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C1CCCN1CC)nc[nH]2
• InChI: InChI=1S/C20H31N5O3/c1-3-23-9-4-5-16(23)19(27)24-11-7-20(8-12-24)18-15(21-14-22-18)6-10-25(20)17(26)13-28-2/h14,16H,3-13H2,1-2H3,(H,21,22)
• InChIKey: KPKZOTPGUKBVDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.218158
• LogD (pH = 7.4): -2.0085716
• Log P: -0.9904868
• 摩尔折射率: 106.2814 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: -0.02
• LOG S: -3.33
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 4