(1R,5R)-6-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 354685
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: c1(C(=O)N2[C@H]3CN(S(=O)(=O)C)C[C@@H](C2)CC3)c(n(c(c1)C)CC)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C17H27N3O3S/c1-5-19-12(2)8-16(13(19)3)17(21)20-10-14-6-7-15(20)11-18(9-14)24(4,22)23/h8,14-15H,5-7,9-11H2,1-4H3/t14-,15+/m0/s1
• InChIKey: CJJUAHKMIVRTPN-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.46986765
• LogD (pH = 7.4): 0.4698679
• Log P: 0.4698679
• 摩尔折射率: 95.377 cm^3
• 极化性: 36.629864 Å^3
• 极化表面积: 62.62 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: 1.08
• LOG S: -2.7
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 2