(1R,2R,6S,7S)-4-[5-(methanesulfonylmethyl)pyridin-2-yl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 716197
• 分子式: C15H20N2O3S
• 平均质量: 308.3959
• 单一同位素质量: 308.11946351
• SMILES: N1(C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)c1ncc(CS(=O)(=O)C)cc1
• Canonical SMILES: CS(=O)(=O)Cc1ccc(nc1)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C15H20N2O3S/c1-21(18,19)9-10-2-5-15(16-6-10)17-7-11-12(8-17)14-4-3-13(11)20-14/h2,5-6,11-14H,3-4,7-9H2,1H3/t11-,12+,13+,14-
• InChIKey: ZGHHZIDSUFBJEG-LVEBTZEWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-[5-(methanesulfonylmethyl)pyridin-2-yl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-[5-(methanesulfonylmethyl)pyridin-2-yl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-{5-[(methylsulfonyl)methyl]-2-pyridinyl}-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• Acid pKa: 18.480146
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5414372
• LogD (pH = 7.4): 0.07319883
• Log P: 0.09305407
• 摩尔折射率: 81.1631 cm^3
• 极化性: 31.694296 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.75
• LOG S: -0.81
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 3