(1R,2R,6S,7S)-4-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 651015
• 分子式: C13H19N3O3S
• 平均质量: 297.37326
• 单一同位素质量: 297.11471248
• SMILES: c1(S(=O)(=O)N2C[C@H]3[C@@H](C2)[C@H]2O[C@@H]3CC2)nc(n(c1)C)C
• Canonical SMILES: Cn1cc(nc1C)S(=O)(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C13H19N3O3S/c1-8-14-13(7-15(8)2)20(17,18)16-5-9-10(6-16)12-4-3-11(9)19-12/h7,9-12H,3-6H2,1-2H3/t9-,10+,11+,12-
• InChIKey: RDFOEBGAVGINHO-IWDIQUIJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-(1,2-dimethylimidazol-4-ylsulfonyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.12126306
• LogD (pH = 7.4): -0.11814833
• Log P: -0.11810846
• 摩尔折射率: 74.1303 cm^3
• 极化性: 29.282587 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.89
• LOG S: -0.61
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 1