(1R,6S)-9-methyl-3-{[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 769604
• 分子式: C15H19N3O3S2
• 平均质量: 353.45966
• 单一同位素质量: 353.08678348
• SMILES: S(=O)(=O)(c1sc(c2ocnc2)cc1)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)S(=O)(=O)c1ccc(s1)c1cnco1
• InChI: InChI=1S/C15H19N3O3S2/c1-17-11-2-3-12(17)9-18(7-6-11)23(19,20)15-5-4-14(22-15)13-8-16-10-21-13/h4-5,8,10-12H,2-3,6-7,9H2,1H3/t11-,12+/m0/s1
• InChIKey: ZKDFDLNMTWGFQT-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-{[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-9-methyl-3-[5-(1,3-oxazol-5-yl)thiophen-2-ylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-9-methyl-3-{[5-(1,3-oxazol-5-yl)-2-thienyl]sulfonyl}-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.895919
• LogD (pH = 7.4): 0.65338326
• Log P: 0.9113015
• 摩尔折射率: 87.5791 cm^3
• 极化性: 36.075596 Å^3
• 极化表面积: 66.65 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: 5
• 质子供体: 0
• Log P: 1.66
• LOG S: -2.19
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2