2-(3-{2-methyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl}piperidin-1-yl)acetamide

• ChemBase编号: 749721
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N1CCC2(CN(C(=O)CC2)C)CC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C
• InChI: InChI=1S/C18H30N4O3/c1-20-13-18(5-4-16(20)24)6-9-22(10-7-18)17(25)14-3-2-8-21(11-14)12-15(19)23/h14H,2-13H2,1H3,(H2,19,23)
• InChIKey: CSULVNCWUDJWKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{2-methyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl}piperidin-1-yl)acetamide
• IUPAC传统名: 2-(3-{2-methyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl}piperidin-1-yl)acetamide
• 别名: 2-{3-[(2-methyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)carbonyl]-1-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.174011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3910968
• LogD (pH = 7.4): -1.7475834
• Log P: -1.3848189
• 摩尔折射率: 94.9005 cm^3
• 极化性: 36.884388 Å^3
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 3
• 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: -2.58
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 3