(1S,5R)-3-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 632825
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1sc(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C19H23N3O2S/c1-21-15-7-6-14(19(21)23)10-22(11-15)12-17-9-20-18(25-17)13-4-3-5-16(8-13)24-2/h3-5,8-9,14-15H,6-7,10-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: OQABZOCUKOPEEG-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-6-methyl-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): -0.6736917
• LogD (pH = 7.4): 1.0401322
• Log P: 2.3306434
• 摩尔折射率: 108.7027 cm^3
• 极化性: 38.747795 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.16
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4