2-(adamantan-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

• ChemBase编号: 614567
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)CC12CC3CC(C2)CC(C1)C3)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H31N3O/c1-24(13-19-17-4-2-3-5-18(17)22-23-19)20(25)12-21-9-14-6-15(10-21)8-16(7-14)11-21/h14-16H,2-13H2,1H3,(H,22,23)
• InChIKey: BGJLVJSWCFPJRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• 别名: 2-(1-adamantyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.421136
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2791843
• LogD (pH = 7.4): 3.2792954
• Log P: 3.2792969
• 摩尔折射率: 99.8446 cm^3
• 极化性: 38.416206 Å^3
• 极化表面积: 48.99 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.64
• 极化表面积: 48.99 Å^2