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

• ChemBase编号: 633815
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCNC(=O)C)CCC2)Cc1ncccc1
• Canonical SMILES: CC(=O)NCCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C20H28N4O3/c1-16(25)21-11-7-19(27)23-12-4-8-20(14-23)9-6-18(26)24(15-20)13-17-5-2-3-10-22-17/h2-3,5,10H,4,6-9,11-15H2,1H3,(H,21,25)
• InChIKey: YCQHCQOYKVQMMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.7214775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8401699
• LogD (pH = 7.4): -0.8227109
• Log P: -0.8224833
• 摩尔折射率: 100.7038 cm^3
• 极化性: 39.244617 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: -0.75
• LOG S: -1.28
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5