N-[(5-methylpyrazin-2-yl)methyl]-3-phenyladamantane-1-carboxamide

• ChemBase编号: 696471
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: C12(C(=O)NCc3ncc(nc3)C)CC3(CC(C1)CC(C2)C3)c1ccccc1
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)C12CC3CC(C1)CC(C2)(C3)c1ccccc1
• InChI: InChI=1S/C23H27N3O/c1-16-12-25-20(13-24-16)14-26-21(27)23-10-17-7-18(11-23)9-22(8-17,15-23)19-5-3-2-4-6-19/h2-6,12-13,17-18H,7-11,14-15H2,1H3,(H,26,27)
• InChIKey: WDEFVKQULMAFEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-3-phenyladamantane-1-carboxamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-3-phenyladamantane-1-carboxamide
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-3-phenyladamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.983803
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.732314
• LogD (pH = 7.4): 2.7323308
• Log P: 2.732331
• 摩尔折射率: 104.0454 cm^3
• 极化性: 41.016064 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.42
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4