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

• ChemBase编号: 531629
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccccc2)c(n(c(c1)C)CC)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C23H31N3O/c1-4-25-17(2)12-22(18(25)3)23(27)26-15-20-10-11-21(26)16-24(14-20)13-19-8-6-5-7-9-19/h5-9,12,20-21H,4,10-11,13-16H2,1-3H3/t20-,21+/m0/s1
• InChIKey: FUXGPQSKMRNTHV-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzyl-6-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzyl-6-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzyl-6-[(1-ethyl-2,5-dimethyl-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): 0.4420337
• LogD (pH = 7.4): 2.1452386
• Log P: 3.4724078
• 摩尔折射率: 112.1174 cm^3
• 极化性: 42.40733 Å^3
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.49
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4