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

• ChemBase编号: 539855
• 分子式: C20H25NOS
• 平均质量: 327.4836
• 单一同位素质量: 327.16568543
• SMILES: N1([C@H](C=C(C[C@@H]1CC=C)C)CC=C)Cc1scc(C#CCO)c1
• Canonical SMILES: OCC#Cc1csc(c1)CN1[C@@H](CC=C)CC(=C[C@@H]1CC=C)C
• InChI: InChI=1S/C20H25NOS/c1-4-7-18-11-16(3)12-19(8-5-2)21(18)14-20-13-17(15-23-20)9-6-10-22/h4-5,11,13,15,18-19,22H,1-2,7-8,10,12,14H2,3H3/t18-,19-/m0/s1
• InChIKey: DZYRKLGEFALYTB-OALUTQOASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.09151
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1656574
• LogD (pH = 7.4): 2.3419826
• Log P: 4.5810876
• 摩尔折射率: 98.5008 cm^3
• 极化性: 38.041813 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 4.05
• LOG S: -4.04
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 8