2-[2-(1H-imidazol-4-yl)ethyl]-8-(6-oxo-1,6-dihydropyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 583944
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCc3nc[nH]c3)CCC2)c[nH]c(=O)cc1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCCN(C2)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C20H25N5O3/c26-17-3-2-15(10-22-17)19(28)25-8-1-6-20(13-25)7-4-18(27)24(12-20)9-5-16-11-21-14-23-16/h2-3,10-11,14H,1,4-9,12-13H2,(H,21,23)(H,22,26)
• InChIKey: RHYCXVHMCUXUBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(6-oxo-1,6-dihydropyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(6-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[(6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 10.585871
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.731762
• LogD (pH = 7.4): -0.994992
• Log P: -0.9427362
• 摩尔折射率: 104.4128 cm^3
• 极化性: 39.44934 Å^3
• 极化表面积: 98.4 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: 4
• 质子供体: 2
• Log P: -1.33
• LOG S: -2.17
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 4