N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase编号: 491162
• 分子式: C17H23N5S
• 平均质量: 329.46302
• 单一同位素质量: 329.16741676
• SMILES: c1(nnc(s1)C)CN(C1CN2CCC1CC2)Cc1cnccc1
• Canonical SMILES: Cc1nnc(s1)CN(C1CN2CCC1CC2)Cc1cccnc1
• InChI: InChI=1S/C17H23N5S/c1-13-19-20-17(23-13)12-22(10-14-3-2-6-18-9-14)16-11-21-7-4-15(16)5-8-21/h2-3,6,9,15-16H,4-5,7-8,10-12H2,1H3
• InChIKey: QWNQWPGMTPWRHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC传统名: N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
• 别名: N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-N-(3-pyridinylmethyl)quinuclidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.430534
• LogD (pH = 7.4): -0.74217534
• Log P: 0.76836956
• 摩尔折射率: 94.1256 cm^3
• 极化性: 35.862892 Å^3
• 极化表面积: 45.15 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: 1.36
• LOG S: -0.46
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5