2-[2-(adamantan-1-yl)-N-methylacetamido]-2-(pyridin-3-yl)acetic acid

• ChemBase编号: 521852
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: C(=O)(N(C(C(=O)O)c1cnccc1)C)CC12CC3CC(C2)CC(C1)C3
• Canonical SMILES: OC(=O)C(N(C(=O)CC12CC3CC(C2)CC(C1)C3)C)c1cccnc1
• InChI: InChI=1S/C20H26N2O3/c1-22(18(19(24)25)16-3-2-4-21-12-16)17(23)11-20-8-13-5-14(9-20)7-15(6-13)10-20/h2-4,12-15,18H,5-11H2,1H3,(H,24,25)
• InChIKey: OAYMOCFMCAXIHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(adamantan-1-yl)-N-methylacetamido]-2-(pyridin-3-yl)acetic acid
• IUPAC传统名: [2-(adamantan-1-yl)-N-methylacetamido](pyridin-3-yl)acetic acid
• 别名: [(1-adamantylacetyl)(methyl)amino](3-pyridinyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.649669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55986255
• LogD (pH = 7.4): -1.016813
• Log P: 1.2192777
• 摩尔折射率: 92.8387 cm^3
• 极化性: 36.59272 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -2.9
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5