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

• ChemBase编号: 365376
• 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)NC23CC4CC(C2)CC(C3)C4)CC1)Cc1c(n(nc1C)C)C
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1c(C)nn(c1C)C)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C31H39N5O3/c1-18-25(19(2)34(3)33-18)17-36-29(38)24-5-4-6-26(27(24)30(36)39)35-9-7-23(8-10-35)28(37)32-31-14-20-11-21(15-31)13-22(12-20)16-31/h4-6,20-23H,7-17H2,1-3H3,(H,32,37)
• InChIKey: ZRCHTHYBZYQWFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.129905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0874782
• LogD (pH = 7.4): 3.0896306
• Log P: 3.089658
• 摩尔折射率: 162.6149 cm^3
• 极化性: 56.57027 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.76
• LOG S: -7.64
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5