N-(adamantan-2-yl)-1-{2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-4-carboxamide

• ChemBase编号: 542297
• 分子式: C31H39N5O3
• 平均质量: 529.67306
• 单一同位素质量: 529.30529013
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NC2C3CC4CC2CC(C3)C4)CC1)CCn1nc(cc1C)C
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCn1nc(cc1C)C)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C31H39N5O3/c1-18-12-19(2)36(33-18)11-10-35-30(38)25-4-3-5-26(27(25)31(35)39)34-8-6-22(7-9-34)29(37)32-28-23-14-20-13-21(16-23)17-24(28)15-20/h3-5,12,20-24,28H,6-11,13-17H2,1-2H3,(H,32,37)
• InChIKey: ODMDTOYQDXRVIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-2-yl)-1-{2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-(adamantan-2-yl)-1-{2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-dioxoisoindol-4-yl}piperidine-4-carboxamide
• 别名: N-2-adamantyl-1-{2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.220647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.248201
• LogD (pH = 7.4): 3.251263
• Log P: 3.251302
• 摩尔折射率: 161.9247 cm^3
• 极化性: 56.65272 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.9
• LOG S: -7.69
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6