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

• ChemBase编号: 619267
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: N1([C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)Cc1ncc(c(c1)O)OC
• Canonical SMILES: COc1cnc(cc1O)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C18H24N4O2S/c1-24-18-5-19-14(4-17(18)23)9-22-7-13-2-3-16(22)10-21(6-13)8-15-11-25-12-20-15/h4-5,11-13,16H,2-3,6-10H2,1H3,(H,19,23)/t13-,16+/m0/s1
• InChIKey: NQAXBBHEFVHMEG-XJKSGUPXSA-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}pyridin-4-ol
• 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}pyridin-4-ol
• 别名: 5-methoxy-2-{[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-4-pyridinol

理论计算性质

JChem

• Acid pKa: 10.594319
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8013629
• LogD (pH = 7.4): 0.7660585
• Log P: 1.199149
• 摩尔折射率: 97.536 cm^3
• 极化性: 38.09955 Å^3
• 极化表面积: 61.72 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: 1
• Log P: -1.59
• LOG S: 0.44
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5