N-{1-oxo-1-[3-oxo-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pentan-2-yl}acetamide

• ChemBase编号: 496000
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(NC(=O)C)CCC)CC2)Cc1ncccc1
• Canonical SMILES: CCCC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1)NC(=O)C
• InChI: InChI=1S/C22H32N4O3/c1-3-6-19(24-17(2)27)21(29)25-13-10-22(11-14-25)9-8-20(28)26(16-22)15-18-7-4-5-12-23-18/h4-5,7,12,19H,3,6,8-11,13-16H2,1-2H3,(H,24,27)
• InChIKey: XTINMYSJLYPWLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-oxo-1-[3-oxo-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pentan-2-yl}acetamide
• IUPAC传统名: N-{1-oxo-1-[3-oxo-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pentan-2-yl}acetamide
• 别名: N-(1-{[3-oxo-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undec-9-yl]carbonyl}butyl)acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.877578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30276537
• LogD (pH = 7.4): 0.32022297
• Log P: 0.3204518
• 摩尔折射率: 109.7773 cm^3
• 极化性: 42.917835 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.47
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6