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

• ChemBase编号: 547600
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nccc(c1)OC)Cc1ncsc1
• Canonical SMILES: COc1ccnc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C18H22N4O2S/c1-24-17-4-5-19-14(6-17)8-21-7-13-2-3-16(10-21)22(18(13)23)9-15-11-25-12-20-15/h4-6,11-13,16H,2-3,7-10H2,1H3/t13-,16+/m0/s1
• InChIKey: XNQZUYCTJJUVRA-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methoxypyridin-2-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(4-methoxypyridin-2-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(4-methoxypyridin-2-yl)methyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.15288655
• LogD (pH = 7.4): 0.79546005
• Log P: 0.84317833
• 摩尔折射率: 95.2283 cm^3
• 极化性: 37.186436 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 0.28
• LOG S: -3.36
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5