2-(2-{[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 403157
• 分子式: C21H27NO3
• 平均质量: 341.44398
• 单一同位素质量: 341.19909373
• SMILES: N1(Cc2c(OCC(=O)O)cccc2)[C@H](C=C(C[C@@H]1CC=C)C)CC=C
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1Cc1ccccc1OCC(=O)O)CC=C)C
• InChI: InChI=1S/C21H27NO3/c1-4-8-18-12-16(3)13-19(9-5-2)22(18)14-17-10-6-7-11-20(17)25-15-21(23)24/h4-7,10-12,18-19H,1-2,8-9,13-15H2,3H3,(H,23,24)/t18-,19-/m0/s1
• InChIKey: RACKIAFOJUFKJX-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-{[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl}phenoxyacetic acid
• 别名: (2-{[(2S*,6S*)-2,6-diallyl-4-methyl-3,6-dihydropyridin-1(2H)-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• LogD (pH = 5.5): 1.5468825
• LogD (pH = 7.4): 1.5483905
• Log P: 1.5501264
• 摩尔折射率: 101.7109 cm^3
• 极化性: 39.215836 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 3.6053126
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 2.53
• LOG S: -5.92
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 1