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

• ChemBase编号: 786973
• 分子式: C15H20N6OS
• 平均质量: 332.4239
• 单一同位素质量: 332.14193029
• SMILES: s1c(nnc1OC)CN1[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: COc1nnc(s1)CN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C15H20N6OS/c1-22-15-19-18-13(23-15)10-20-7-11-3-4-12(20)9-21(8-11)14-16-5-2-6-17-14/h2,5-6,11-12H,3-4,7-10H2,1H3/t11-,12-/m1/s1
• InChIKey: RTIXTIREJQWMQI-VXGBXAGGSA-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-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.6445995
• LogD (pH = 7.4): 1.3311063
• Log P: 1.3530354
• 摩尔折射率: 90.1757 cm^3
• 极化性: 33.5764 Å^3
• 极化表面积: 67.27 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: 6
• 质子供体: 0
• Log P: 2.67
• LOG S: -2.9
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 4