(1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-[5-(trifluoromethyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 562787
• 分子式: C17H17F3N4OS
• 平均质量: 382.4032896
• 单一同位素质量: 382.10751684
• SMILES: N1(C(=O)[C@@H]2CN(c3ncc(C(F)(F)F)cc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N4OS/c18-17(19,20)12-2-4-15(21-5-12)23-6-11-1-3-14(8-23)24(16(11)25)7-13-9-26-10-22-13/h2,4-5,9-11,14H,1,3,6-8H2/t11-,14+/m0/s1
• InChIKey: RJPWQSNYPNNTDI-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-[5-(trifluoromethyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-[5-(trifluoromethyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(1,3-thiazol-4-ylmethyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3727984
• LogD (pH = 7.4): 2.5553758
• Log P: 2.5583308
• 摩尔折射率: 91.4604 cm^3
• 极化性: 33.654312 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.69
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4