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

• ChemBase编号: 833395
• 分子式: C28H33N5O4
• 平均质量: 503.59272
• 单一同位素质量: 503.25325456
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NC2C3CC4CC2CC(C3)C4)CC1)Cc1nonc1C
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1nonc1C)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C28H33N5O4/c1-15-22(31-37-30-15)14-33-27(35)21-3-2-4-23(24(21)28(33)36)32-7-5-18(6-8-32)26(34)29-25-19-10-16-9-17(12-19)13-20(25)11-16/h2-4,16-20,25H,5-14H2,1H3,(H,29,34)
• InChIKey: MVTFAIPPZCALSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.220113
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2168288
• LogD (pH = 7.4): 2.2169485
• Log P: 2.2169502
• 摩尔折射率: 138.2436 cm^3
• 极化性: 51.407803 Å^3
• 极化表面积: 108.64 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: 6
• 质子供体: 1
• Log P: 3.45
• LOG S: -5.81
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 5