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

• ChemBase编号: 856310
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C23H31N3O/c1-4-26-17(2)12-22(18(26)3)23(27)25-15-20-10-11-21(16-25)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-/m1/s1
• InChIKey: IXCZLLNSCWDDKX-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-benzyl-3-[(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): 0.59000653
• LogD (pH = 7.4): 2.3397608
• Log P: 3.4724078
• 摩尔折射率: 112.1174 cm^3
• 极化性: 42.40734 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