(1S,5R)-6-(cyclobutylmethyl)-3-[(5-fluoro-2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 766848
• 分子式: C20H27FN2O
• 平均质量: 330.4395832
• 单一同位素质量: 330.21074171
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(ccc(c3)F)C)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: Fc1ccc(c(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)C
• InChI: InChI=1S/C20H27FN2O/c1-14-5-7-18(21)9-17(14)12-22-11-16-6-8-19(13-22)23(20(16)24)10-15-3-2-4-15/h5,7,9,15-16,19H,2-4,6,8,10-13H2,1H3/t16-,19+/m0/s1
• InChIKey: GVPRDBZABVACTQ-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[(5-fluoro-2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[(5-fluoro-2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-(5-fluoro-2-methylbenzyl)-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): 1.3074561
• LogD (pH = 7.4): 3.0306716
• Log P: 3.5535817
• 摩尔折射率: 93.946 cm^3
• 极化性: 36.22883 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.64
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4