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

• ChemBase编号: 451904
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc(ccc1)C)Cc1ncsc1
• Canonical SMILES: Cc1cccc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C18H22N4OS/c1-13-3-2-4-15(20-13)8-21-7-14-5-6-17(10-21)22(18(14)23)9-16-11-24-12-19-16/h2-4,11-12,14,17H,5-10H2,1H3/t14-,17+/m0/s1
• InChIKey: JIGRBAHASXRYHX-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(6-methylpyridin-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-[(6-methylpyridin-2-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(6-methyl-2-pyridinyl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2800284
• LogD (pH = 7.4): 1.0131434
• Log P: 1.1322198
• 摩尔折射率: 93.3566 cm^3
• 极化性: 36.417225 Å^3
• 极化表面积: 49.33 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: 0.46
• LOG S: -0.79
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4