(1S,5R)-6-(cyclobutylmethyl)-3-[2-(3-fluorophenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 741529
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3cc(F)ccc3)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C20H25FN2O2/c21-17-6-2-5-15(9-17)10-19(24)22-12-16-7-8-18(13-22)23(20(16)25)11-14-3-1-4-14/h2,5-6,9,14,16,18H,1,3-4,7-8,10-13H2/t16-,18+/m0/s1
• InChIKey: SZWVNTXWFPPFLE-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[2-(3-fluorophenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[2-(3-fluorophenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(3-fluorophenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3769207
• LogD (pH = 7.4): 2.3769212
• Log P: 2.3769212
• 摩尔折射率: 93.2853 cm^3
• 极化性: 36.01413 Å^3
• 极化表面积: 40.62 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: 2.67
• LOG S: -3.99
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4