(1S,5R)-6-(cyclopropylmethyl)-N-(2,4-difluorophenyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 653448
• 分子式: C18H21F2N3O2
• 平均质量: 349.3750464
• 单一同位素质量: 349.16018337
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Nc3c(cc(cc3)F)F)C[C@H]1CC2)CC1CC1
• Canonical SMILES: Fc1ccc(c(c1)F)NC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C18H21F2N3O2/c19-13-4-6-16(15(20)7-13)21-18(25)22-9-12-3-5-14(10-22)23(17(12)24)8-11-1-2-11/h4,6-7,11-12,14H,1-3,5,8-10H2,(H,21,25)/t12-,14+/m0/s1
• InChIKey: DYGKRJFWOXLVFZ-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-N-(2,4-difluorophenyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-N-(2,4-difluorophenyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-N-(2,4-difluorophenyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.521174
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1484127
• LogD (pH = 7.4): 2.1483824
• Log P: 2.1484137
• 摩尔折射率: 89.3106 cm^3
• 极化性: 33.239517 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.67
• LOG S: -3.17
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3