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

• ChemBase编号: 575891
• 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)c3cc(c(cc3)F)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(c1ccc(c(c1)C)F)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H20FN3O2S/c1-12-6-13(3-5-17(12)20)18(24)22-7-14-2-4-16(9-22)23(19(14)25)8-15-10-26-11-21-15/h3,5-6,10-11,14,16H,2,4,7-9H2,1H3/t14-,16+/m0/s1
• InChIKey: VDVWEGSLHYHFQI-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(4-fluoro-3-methylbenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(4-fluoro-3-methylbenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(4-fluoro-3-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: 36.52491 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: 0.75
• LOG S: -2.56
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3