1-[(1S,5R)-6-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 721333
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cc(n(c1C)c1ccccc1)C
• InChI: InChI=1S/C22H27N3O2/c1-15-11-21(16(2)25(15)19-7-5-4-6-8-19)22(27)24-13-18-9-10-20(24)14-23(12-18)17(3)26/h4-8,11,18,20H,9-10,12-14H2,1-3H3/t18-,20+/m0/s1
• InChIKey: XCRHBRCIEUNPBD-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2759793
• LogD (pH = 7.4): 2.2759795
• Log P: 2.2759795
• 摩尔折射率: 117.1243 cm^3
• 极化性: 40.995796 Å^3
• 极化表面积: 45.55 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: 2
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.85
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2