5-methoxy-2-{[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-4H-pyran-4-one

• ChemBase编号: 677362
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: N1([C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)Cc1cc(=O)c(co1)OC
• Canonical SMILES: COc1coc(cc1=O)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C18H23N3O3S/c1-23-18-10-24-16(4-17(18)22)9-21-6-13-2-3-15(21)8-20(5-13)7-14-11-25-12-19-14/h4,10-13,15H,2-3,5-9H2,1H3/t13-,15+/m0/s1
• InChIKey: PPQZTORWNFBJQB-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-{[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-4H-pyran-4-one
• IUPAC传统名: 5-methoxy-2-{[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyran-4-one
• 别名: 5-methoxy-2-{[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5231756
• LogD (pH = 7.4): 0.98154616
• Log P: 1.2030354
• 摩尔折射率: 98.914 cm^3
• 极化性: 37.59138 Å^3
• 极化表面积: 54.9 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: 6
• 质子供体: 0
• Log P: 0.37
• LOG S: -1.14
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5