(1R,5R)-6-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 639852
• 分子式: C17H24N6O3S
• 平均质量: 392.47586
• 单一同位素质量: 392.16305966
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cn3nc4c(n3)cccc4)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C17H24N6O3S/c1-20(2)27(25,26)21-9-13-7-8-14(11-21)22(10-13)17(24)12-23-18-15-5-3-4-6-16(15)19-23/h3-6,13-14H,7-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: ITDOKBNRKBOMFZ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[2-(1,2,3-benzotriazol-2-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(2H-1,2,3-benzotriazol-2-ylacetyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.26458913
• LogD (pH = 7.4): -0.26458743
• Log P: -0.2645874
• 摩尔折射率: 111.6082 cm^3
• 极化性: 40.640728 Å^3
• 极化表面积: 91.64 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: 5
• 质子供体: 0
• Log P: 0.42
• LOG S: -2.42
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 2