2-(9-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl)acetamide

• ChemBase编号: 486480
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(C#CCO)cc1)CC2)CC(=O)N
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CCC2(CC1)CCC(=O)N(C2)CC(=O)N
• InChI: InChI=1S/C21H27N3O3/c22-19(26)15-24-16-21(8-7-20(24)27)9-11-23(12-10-21)14-18-5-3-17(4-6-18)2-1-13-25/h3-6,25H,7-16H2,(H2,22,26)
• InChIKey: MSEWIBVRLIJNBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(9-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl)acetamide
• IUPAC传统名: 2-(9-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl)acetamide
• 别名: 2-{9-[4-(3-hydroxyprop-1-yn-1-yl)benzyl]-3-oxo-2,9-diazaspiro[5.5]undec-2-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.113798
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9596877
• LogD (pH = 7.4): -1.3146416
• Log P: 0.17672084
• 摩尔折射率: 102.1174 cm^3
• 极化性: 39.950695 Å^3
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.67
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 6