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

• ChemBase编号: 675799
• 分子式: C17H16F2N4O2S
• 平均质量: 378.3963464
• 单一同位素质量: 378.09620321
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3ncc(cc3F)F)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C17H16F2N4O2S/c18-11-3-14(19)15(20-4-11)17(25)22-5-10-1-2-13(7-22)23(16(10)24)6-12-8-26-9-21-12/h3-4,8-10,13H,1-2,5-7H2/t10-,13+/m0/s1
• InChIKey: QCGUTNKQUXLTIV-GXFFZTMASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3,5-difluoropyridine-2-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(3,5-difluoropyridine-2-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3,5-difluoropyridin-2-yl)carbonyl]-6-(1,3-thiazol-4-ylmethyl)-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): 0.947084
• LogD (pH = 7.4): 0.94722575
• Log P: 0.94722754
• 摩尔折射率: 89.6772 cm^3
• 极化性: 33.727226 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: -0.94
• LOG S: -2.47
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3