N-(adamantan-1-yl)-8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 402154
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)NC13CC4CC(C3)CC(C1)C4)CCC2)C1CC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)C1CC1)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C23H35N3O2/c27-20-4-6-22(15-26(20)19-2-3-19)5-1-7-25(14-22)21(28)24-23-11-16-8-17(12-23)10-18(9-16)13-23/h16-19H,1-15H2,(H,24,28)
• InChIKey: KELOQADJMUWGCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-yl)-8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: N-(adamantan-1-yl)-8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• 别名: N-1-adamantyl-8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.260966
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9046074
• LogD (pH = 7.4): 1.904616
• Log P: 1.9046161
• 摩尔折射率: 107.6688 cm^3
• 极化性: 42.276962 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.9
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2