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

• ChemBase编号: 667445
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CNC(=O)C)CC2)Cc1ncccc1
• Canonical SMILES: CC(=O)NCC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C19H26N4O3/c1-15(24)21-12-18(26)22-10-7-19(8-11-22)6-5-17(25)23(14-19)13-16-4-2-3-9-20-16/h2-4,9H,5-8,10-14H2,1H3,(H,21,24)
• InChIKey: RCSSGGCLYYCNPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0632105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2330899
• LogD (pH = 7.4): -1.2156318
• Log P: -1.2154036
• 摩尔折射率: 96.1584 cm^3
• 极化性: 37.409313 Å^3
• 极化表面积: 82.61 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: 1
• Log P: -0.65
• LOG S: -1.27
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4