(1S,5R)-6-(1-tert-butyl-1H-pyrrole-3-carbonyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 430540
• 分子式: C23H30FN3O
• 平均质量: 383.5022032
• 单一同位素质量: 383.23729082
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(F)cc2)cn(cc1)C(C)(C)C
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C23H30FN3O/c1-23(2,3)26-11-10-19(15-26)22(28)27-14-18-6-9-21(27)16-25(13-18)12-17-4-7-20(24)8-5-17/h4-5,7-8,10-11,15,18,21H,6,9,12-14,16H2,1-3H3/t18-,21+/m0/s1
• InChIKey: VMAIIZXNNRGNAI-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-tert-butyl-1H-pyrrole-3-carbonyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-tert-butylpyrrole-3-carbonyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-3-(4-fluorobenzyl)-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): 1.4961798
• LogD (pH = 7.4): 3.2537587
• Log P: 3.9131389
• 摩尔折射率: 111.0914 cm^3
• 极化性: 42.199062 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: 2.9
• LOG S: -4.47
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4