5-{[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2,1,3-benzothiadiazole

• ChemBase编号: 655509
• 分子式: C20H23N5S
• 平均质量: 365.49512
• 单一同位素质量: 365.16741676
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1cc2c(nsn2)cc1
• Canonical SMILES: c1ccc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C20H23N5S/c1-2-16(9-21-7-1)10-24-11-17-3-5-18(14-24)25(13-17)12-15-4-6-19-20(8-15)23-26-22-19/h1-2,4,6-9,17-18H,3,5,10-14H2/t17-,18+/m0/s1
• InChIKey: WBJNGCKBKQWOMU-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2,1,3-benzothiadiazole
• IUPAC传统名: 5-{[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2,1,3-benzothiadiazole
• 别名: 5-{[(1S*,5R*)-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2,1,3-benzothiadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.017315784
• LogD (pH = 7.4): 2.0101945
• Log P: 2.982278
• 摩尔折射率: 105.4103 cm^3
• 极化性: 41.6639 Å^3
• 极化表面积: 45.15 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: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -1.13
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4