1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase编号: 739433
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: C(=O)(C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)c1n(ccc1)C
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C21H24FN3O2/c1-23-10-2-3-19(23)20(26)21(27)25-13-16-6-9-18(25)14-24(12-16)11-15-4-7-17(22)8-5-15/h2-5,7-8,10,16,18H,6,9,11-14H2,1H3/t16-,18+/m0/s1
• InChIKey: WZMJLQOOHFLHMM-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 2-[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9339681
• LogD (pH = 7.4): 2.4252384
• Log P: 2.638839
• 摩尔折射率: 102.1048 cm^3
• 极化性: 38.801632 Å^3
• 极化表面积: 45.55 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: 3
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.94
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4