(1R,5S)-6-{3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)sulfonyl]benzoyl}-6-azabicyclo[3.2.1]octane

• ChemBase编号: 641386
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: S(=O)(=O)(N1CC=C(CC1)C)c1cc(C(=O)N2[C@@H]3C[C@H](C2)CCC3)ccc1
• Canonical SMILES: CC1=CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)N1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C20H26N2O3S/c1-15-8-10-21(11-9-15)26(24,25)19-7-3-5-17(13-19)20(23)22-14-16-4-2-6-18(22)12-16/h3,5,7-8,13,16,18H,2,4,6,9-12,14H2,1H3/t16-,18+/m1/s1
• InChIKey: QAJZPEDNZULFMF-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-{3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)sulfonyl]benzoyl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-[3-(4-methyl-3,6-dihydro-2H-pyridin-1-ylsulfonyl)benzoyl]-6-azabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-6-{3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)sulfonyl]benzoyl}-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.458476
• LogD (pH = 7.4): 2.458476
• Log P: 2.458476
• 摩尔折射率: 103.4209 cm^3
• 极化性: 39.95209 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.34
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2