(2R,6R)-1-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 487769
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: c1(n(c(CN2[C@@H](C=CC[C@H]2CC=C)C)cn1)CC(C)C)S(=O)(=O)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1cnc(n1CC(C)C)S(=O)(=O)C)C
• InChI: InChI=1S/C18H29N3O2S/c1-6-8-16-10-7-9-15(4)20(16)13-17-11-19-18(24(5,22)23)21(17)12-14(2)3/h6-7,9,11,14-16H,1,8,10,12-13H2,2-5H3/t15-,16-/m1/s1
• InChIKey: MRQZWCOPPOCVPO-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-1-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2R,6R)-1-{[2-methanesulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl}-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• 别名: (2R*,6R*)-2-allyl-1-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-6-methyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• Acid pKa: 19.311184
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.371603
• LogD (pH = 7.4): 2.8384886
• Log P: 2.8493166
• 摩尔折射率: 100.6621 cm^3
• 极化性: 39.151268 Å^3
• 极化表面积: 55.2 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: 3.55
• LOG S: -1.37
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5