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

• ChemBase编号: 584505
• 分子式: C19H22FN3O2S
• 平均质量: 375.4602832
• 单一同位素质量: 375.14167618
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(cc(cc3)OC)F)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: COc1ccc(c(c1)F)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H22FN3O2S/c1-25-17-5-3-13(18(20)6-17)7-22-8-14-2-4-16(10-22)23(19(14)24)9-15-11-26-12-21-15/h3,5-6,11-12,14,16H,2,4,7-10H2,1H3/t14-,16+/m0/s1
• InChIKey: IIYUGVTWNKKRCE-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2-fluoro-4-methoxyphenyl)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-methoxyphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-fluoro-4-methoxybenzyl)-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): 0.6246052
• LogD (pH = 7.4): 1.98006
• Log P: 2.1220808
• 摩尔折射率: 98.1238 cm^3
• 极化性: 37.770206 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.23
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5