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

• ChemBase编号: 491858
• 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(c3nc(C(F)(F)F)ccc3)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)c1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O/c18-17(19,20)14-2-1-3-15(21-14)22-9-12-6-7-13(10-22)23(16(12)24)8-11-4-5-11/h1-3,11-13H,4-10H2/t12-,13+/m0/s1
• InChIKey: ZEMDENMRHJVIDC-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[6-(trifluoromethyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[6-(trifluoromethyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[6-(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): 3.2592382
• LogD (pH = 7.4): 3.2600107
• Log P: 3.2600205
• 摩尔折射率: 83.7316 cm^3
• 极化性: 30.982536 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: 3.05
• LOG S: -4.28
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4