(1S,5R)-3-(2,1,3-benzothiadiazol-5-ylmethyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 731414
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc2c(nsn2)cc1)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C20H21N5OS/c26-20-15-5-6-17(25(20)12-16-3-1-2-8-21-16)13-24(11-15)10-14-4-7-18-19(9-14)23-27-22-18/h1-4,7-9,15,17H,5-6,10-13H2/t15-,17+/m0/s1
• InChIKey: CIPHXVNTWNUDFZ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,1,3-benzothiadiazol-5-ylmethyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2,1,3-benzothiadiazol-5-ylmethyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2,1,3-benzothiadiazol-5-ylmethyl)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7958565
• LogD (pH = 7.4): 2.2303736
• Log P: 2.404214
• 摩尔折射率: 104.5613 cm^3
• 极化性: 41.331543 Å^3
• 极化表面积: 62.22 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: 1.54
• LOG S: -1.98
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4