(1R,5R)-6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 628388
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(Cc3sc(nn3)OC)C[C@H](C1)CC2
• Canonical SMILES: COc1nnc(s1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C17H21N5O2S/c1-24-17-20-19-15(25-17)11-21-8-12-4-5-14(21)10-22(9-12)16(23)13-3-2-6-18-7-13/h2-3,6-7,12,14H,4-5,8-11H2,1H3/t12-,14-/m1/s1
• InChIKey: JYMSNTUQJCJWJU-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.23821096
• LogD (pH = 7.4): 0.56384957
• Log P: 0.57003593
• 摩尔折射率: 95.8517 cm^3
• 极化性: 36.169018 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.56
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4