N-{2-oxo-2-[9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]ethyl}acetamide

• ChemBase编号: 509859
• 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)CN(C(=O)CNC(=O)C)CCC2)Cc1cnccc1
• Canonical SMILES: CC(=O)NCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C19H26N4O3/c1-15(24)21-11-18(26)22-9-3-6-19(13-22)7-5-17(25)23(14-19)12-16-4-2-8-20-10-16/h2,4,8,10H,3,5-7,9,11-14H2,1H3,(H,21,24)
• InChIKey: QBBZONHHWJFZKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-oxo-2-[9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]ethyl}acetamide
• IUPAC传统名: N-{2-oxo-2-[9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]ethyl}acetamide
• 别名: N-{2-oxo-2-[9-oxo-8-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undec-2-yl]ethyl}acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.956224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2132424
• LogD (pH = 7.4): -1.1419786
• Log P: -1.140968
• 摩尔折射率: 96.5266 cm^3
• 极化性: 37.408485 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: -0.53
• LOG S: -1.37
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4