2-(6-aminopyridin-3-yl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)acetic acid

• ChemBase编号: 537132
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: N1(C(C(=O)O)c2cnc(N)cc2)CC=C(CC1)c1ccccc1
• Canonical SMILES: OC(=O)C(c1ccc(nc1)N)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C18H19N3O2/c19-16-7-6-15(12-20-16)17(18(22)23)21-10-8-14(9-11-21)13-4-2-1-3-5-13/h1-8,12,17H,9-11H2,(H2,19,20)(H,22,23)
• InChIKey: MGHQBEIYNHVMEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-aminopyridin-3-yl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)acetic acid
• IUPAC传统名: (6-aminopyridin-3-yl)(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetic acid
• 别名: (6-aminopyridin-3-yl)(4-phenyl-3,6-dihydropyridin-1(2H)-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.221945
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.54247814
• LogD (pH = 7.4): -0.43074048
• Log P: -0.4234396
• 摩尔折射率: 90.7692 cm^3
• 极化性: 34.188263 Å^3
• 极化表面积: 79.45 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: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -5.32
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 4