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

• ChemBase编号: 383272
• 分子式: C19H22FN3OS
• 平均质量: 359.4608832
• 单一同位素质量: 359.14676156
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(cc(cc3)C)F)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Cc1ccc(c(c1)F)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H22FN3OS/c1-13-2-3-14(18(20)6-13)7-22-8-15-4-5-17(10-22)23(19(15)24)9-16-11-25-12-21-16/h2-3,6,11-12,15,17H,4-5,7-10H2,1H3/t15-,17+/m0/s1
• InChIKey: JPDUKCMDAFMJSQ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2-fluoro-4-methylphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(2-fluoro-4-methylphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-fluoro-4-methylbenzyl)-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): 0.9826871
• LogD (pH = 7.4): 2.5337632
• Log P: 2.7931736
• 摩尔折射率: 96.7018 cm^3
• 极化性: 36.988503 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: 3
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.54
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4