N-{3-methyl-1-oxo-1-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]butan-2-yl}acetamide

• ChemBase编号: 417934
• 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)C(C)C)CC2)Cc1ccncc1
• Canonical SMILES: CC(=O)NC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)C(C)C
• InChI: InChI=1S/C22H32N4O3/c1-16(2)20(24-17(3)27)21(29)25-12-8-22(9-13-25)7-4-19(28)26(15-22)14-18-5-10-23-11-6-18/h5-6,10-11,16,20H,4,7-9,12-15H2,1-3H3,(H,24,27)
• InChIKey: ZBOPOYMJQQCVJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-methyl-1-oxo-1-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]butan-2-yl}acetamide
• IUPAC传统名: N-{3-methyl-1-oxo-1-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]butan-2-yl}acetamide
• 别名: N-(2-methyl-1-{[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undec-9-yl]carbonyl}propyl)acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.865489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.049780134
• LogD (pH = 7.4): 0.15776314
• Log P: 0.15938406
• 摩尔折射率: 110.1701 cm^3
• 极化性: 42.916748 Å^3
• 极化表面积: 82.61 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: 0.57
• LOG S: -1.31
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5