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

• ChemBase编号: 742677
• 分子式: C19H20FN3O2S
• 平均质量: 373.4444032
• 单一同位素质量: 373.12602612
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(ccc(c3)F)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C
• InChI: InChI=1S/C19H20FN3O2S/c1-12-2-4-14(20)6-17(12)19(25)22-7-13-3-5-16(9-22)23(18(13)24)8-15-10-26-11-21-15/h2,4,6,10-11,13,16H,3,5,7-9H2,1H3/t13-,16+/m0/s1
• InChIKey: JOWQNTZDYGHCIA-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(5-fluoro-2-methylbenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-fluoro-2-methylbenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(5-fluoro-2-methylbenzoyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1496253
• LogD (pH = 7.4): 2.1497674
• Log P: 2.149769
• 摩尔折射率: 97.0309 cm^3
• 极化性: 36.524784 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.6
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3