(1S,5R)-6-(cyclopropylmethyl)-3-(3,4-difluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 649068
• 分子式: C18H20F2N2O2
• 平均质量: 334.3604064
• 单一同位素质量: 334.14928433
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(c(cc3)F)F)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C(c1ccc(c(c1)F)F)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C18H20F2N2O2/c19-15-6-4-12(7-16(15)20)17(23)21-9-13-3-5-14(10-21)22(18(13)24)8-11-1-2-11/h4,6-7,11,13-14H,1-3,5,8-10H2/t13-,14+/m0/s1
• InChIKey: ZMYRAEFMMKPTBO-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-(3,4-difluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-(3,4-difluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-(3,4-difluorobenzoyl)-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): 2.0948884
• LogD (pH = 7.4): 2.0948892
• Log P: 2.0948892
• 摩尔折射率: 84.8493 cm^3
• 极化性: 31.88115 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.86
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3