(1R,5R)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 357989
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(Cc3cc4c(nsn4)cc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)nsn2)N(C)C
• InChI: InChI=1S/C17H23N5OS/c1-20(2)17(23)22-10-13-3-5-14(11-22)21(9-13)8-12-4-6-15-16(7-12)19-24-18-15/h4,6-7,13-14H,3,5,8-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: IXKBPHUBHIGDDI-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.06199172
• LogD (pH = 7.4): 1.5237712
• Log P: 1.8161783
• 摩尔折射率: 95.6959 cm^3
• 极化性: 37.459248 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.54
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2