N-{3-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-3-oxopropyl}methanesulfonamide

• ChemBase编号: 828776
• 分子式: C16H26N2O3S
• 平均质量: 326.45424
• 单一同位素质量: 326.1664137
• SMILES: N1([C@H](C=C(C[C@@H]1CC=C)C)CC=C)C(=O)CCNS(=O)(=O)C
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1C(=O)CCNS(=O)(=O)C)CC=C)C
• InChI: InChI=1S/C16H26N2O3S/c1-5-7-14-11-13(3)12-15(8-6-2)18(14)16(19)9-10-17-22(4,20)21/h5-6,11,14-15,17H,1-2,7-10,12H2,3-4H3/t14-,15-/m0/s1
• InChIKey: RIVUJJYAUYTJSQ-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.21777
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0909003
• LogD (pH = 7.4): 1.090843
• Log P: 1.0909015
• 摩尔折射率: 89.9256 cm^3
• 极化性: 35.270164 Å^3
• 极化表面积: 66.48 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: 2.43
• LOG S: -3.65
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7