(5-{[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}furan-2-yl)methanol

• ChemBase编号: 738185
• 分子式: C18H25NO2
• 平均质量: 287.3966
• 单一同位素质量: 287.18852905
• SMILES: N1([C@H](C=C(C[C@@H]1CC=C)C)CC=C)Cc1oc(cc1)CO
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1Cc1ccc(o1)CO)CC=C)C
• InChI: InChI=1S/C18H25NO2/c1-4-6-15-10-14(3)11-16(7-5-2)19(15)12-17-8-9-18(13-20)21-17/h4-5,8-10,15-16,20H,1-2,6-7,11-13H2,3H3/t15-,16-/m0/s1
• InChIKey: NOFMUJLQHWLLOP-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}furan-2-yl)methanol
• IUPAC传统名: (5-{[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl}furan-2-yl)methanol
• 别名: (5-{[(2S*,6S*)-2,6-diallyl-4-methyl-3,6-dihydropyridin-1(2H)-yl]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.726009
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.11850885
• LogD (pH = 7.4): 1.3647271
• Log P: 3.17461
• 摩尔折射率: 88.2474 cm^3
• 极化性: 33.67311 Å^3
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.73
• LOG S: -3.47
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 7