(2S,6S)-1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-1,2-oxazole-5-carbonyl]-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 425488
• 分子式: C24H26N2O4
• 平均质量: 406.47424
• 单一同位素质量: 406.18925732
• SMILES: c1(C(=O)N2[C@H](C=C(C[C@@H]2CC=C)C)CC=C)cc(no1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1C(=O)c1onc(c1)Cc1ccc2c(c1)OCO2)CC=C)C
• InChI: InChI=1S/C24H26N2O4/c1-4-6-19-10-16(3)11-20(7-5-2)26(19)24(27)23-14-18(25-30-23)12-17-8-9-21-22(13-17)29-15-28-21/h4-5,8-10,13-14,19-20H,1-2,6-7,11-12,15H2,3H3/t19-,20-/m0/s1
• InChIKey: KLLJJBZKABWSPQ-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,6S)-1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-1,2-oxazole-5-carbonyl]-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2S,6S)-1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-1,2-oxazole-5-carbonyl]-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridine
• 别名: (2S*,6S*)-2,6-diallyl-1-{[3-(1,3-benzodioxol-5-ylmethyl)-5-isoxazolyl]carbonyl}-4-methyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1917973
• LogD (pH = 7.4): 4.1917977
• Log P: 4.1917977
• 摩尔折射率: 115.892 cm^3
• 极化性: 43.619934 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 4.12
• LOG S: -4.7
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7