2-({3-[(2R,6R)-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]phenyl}amino)acetic acid

• ChemBase编号: 445595
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)c2cc(NCC(=O)O)ccc2)[C@@H](C=CC[C@H]1CC=C)CC=C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1cccc(c1)NCC(=O)O)CC=C
• InChI: InChI=1S/C20H24N2O3/c1-3-7-17-11-6-12-18(8-4-2)22(17)20(25)15-9-5-10-16(13-15)21-14-19(23)24/h3-6,9-11,13,17-18,21H,1-2,7-8,12,14H2,(H,23,24)/t17-,18-/m1/s1
• InChIKey: QHQNKPGGSKNIKK-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[(2R,6R)-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]phenyl}amino)acetic acid
• IUPAC传统名: ({3-[(2R,6R)-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl}amino)acetic acid
• 别名: [(3-{[(2R*,6R*)-2,6-diallyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.2943456
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1385436
• LogD (pH = 7.4): -0.2923361
• Log P: 2.2766845
• 摩尔折射率: 101.4886 cm^3
• 极化性: 37.296165 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.43
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8