(1S,5R)-6-(cyclopropylmethyl)-3-[5-(trifluoromethyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 592946
• 分子式: C17H20F3N3O
• 平均质量: 339.3554096
• 单一同位素质量: 339.15584694
• SMILES: N1(C(=O)[C@@H]2CN(c3ncc(C(F)(F)F)cc3)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O/c18-17(19,20)13-4-6-15(21-7-13)22-9-12-3-5-14(10-22)23(16(12)24)8-11-1-2-11/h4,6-7,11-12,14H,1-3,5,8-10H2/t12-,14+/m0/s1
• InChIKey: PIGUJMCDJIMEFE-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[5-(trifluoromethyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[5-(trifluoromethyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[5-(trifluoromethyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.68878
• LogD (pH = 7.4): 2.871217
• Log P: 2.8741703
• 摩尔折射率: 84.1036 cm^3
• 极化性: 30.979351 Å^3
• 极化表面积: 36.44 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: 2.98
• LOG S: -4.22
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4