(1S,5R)-6-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 561692
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C2CCOCC2)c(n(c(c1)C)CC)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C21H33N3O2/c1-4-23-15(2)11-20(16(23)3)21(25)24-13-17-5-6-19(24)14-22(12-17)18-7-9-26-10-8-18/h11,17-19H,4-10,12-14H2,1-3H3/t17-,19+/m0/s1
• InChIKey: INPDATARFUKRSH-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-3-(tetrahydro-2H-pyran-4-yl)-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): -1.6570259
• LogD (pH = 7.4): -0.3186168
• Log P: 1.7091209
• 摩尔折射率: 105.9803 cm^3
• 极化性: 40.132824 Å^3
• 极化表面积: 37.71 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: 3
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.76
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 3