9-(2-ethylpyridine-4-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 566107
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(ncc1)CC)CC2)CCc1nc[nH]c1
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C22H29N5O2/c1-2-18-13-17(4-9-24-18)21(29)26-11-7-22(8-12-26)6-3-20(28)27(15-22)10-5-19-14-23-16-25-19/h4,9,13-14,16H,2-3,5-8,10-12,15H2,1H3,(H,23,25)
• InChIKey: IGHWCUBSRTVUSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-ethylpyridine-4-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-ethylpyridine-4-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-ethylisonicotinoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10464243
• LogD (pH = 7.4): 0.64236796
• Log P: 0.6945029
• 摩尔折射率: 110.898 cm^3
• 极化性: 42.297333 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.55
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5