1-{3-[(2S,6S)-6-butyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]phenyl}ethan-1-one

• ChemBase编号: 528807
• 分子式: C21H27NO2
• 平均质量: 325.44458
• 单一同位素质量: 325.20417911
• SMILES: N1(C(=O)c2cc(C(=O)C)ccc2)[C@H](C=CC[C@@H]1CC=C)CCCC
• Canonical SMILES: C=CC[C@H]1CC=C[C@@H](N1C(=O)c1cccc(c1)C(=O)C)CCCC
• InChI: InChI=1S/C21H27NO2/c1-4-6-12-20-14-8-13-19(9-5-2)22(20)21(24)18-11-7-10-17(15-18)16(3)23/h5,7-8,10-11,14-15,19-20H,2,4,6,9,12-13H2,1,3H3/t19-,20-/m0/s1
• InChIKey: FBRJEZGWGFGFGM-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2S,6S)-6-butyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[(2S,6S)-2-butyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]phenyl}ethanone
• 别名: 1-(3-{[(2S*,6S*)-2-allyl-6-butyl-3,6-dihydro-1(2H)-pyridinyl]carbonyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.88267
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3811502
• LogD (pH = 7.4): 4.3811507
• Log P: 4.3811507
• 摩尔折射率: 100.1699 cm^3
• 极化性: 37.79262 Å^3
• 极化表面积: 37.38 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: 2
• 质子供体: 0
• Log P: 4.43
• LOG S: -4.33
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5