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

• ChemBase编号: 485745
• 分子式: C14H24N4O2S
• 平均质量: 312.43096
• 单一同位素质量: 312.16199703
• SMILES: s1c(nnc1OC)CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1nnc(s1)OC
• InChI: InChI=1S/C14H24N4O2S/c1-19-6-5-18-8-11-3-4-12(18)9-17(7-11)10-13-15-16-14(20-2)21-13/h11-12H,3-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: MXUMENJLINBKOM-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.0029585
• LogD (pH = 7.4): -0.22697495
• Log P: 0.6596641
• 摩尔折射率: 84.1104 cm^3
• 极化性: 32.360607 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.25
• LOG S: -1.54
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6