2-[(1S,5R)-6-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 651118
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C19H26N6O2/c1-22(2)18(26)12-23-9-14-7-8-15(11-23)24(10-14)19(27)13-25-20-16-5-3-4-6-17(16)21-25/h3-6,14-15H,7-13H2,1-2H3/t14-,15+/m0/s1
• InChIKey: WECFVFZYYQQFHJ-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5910144
• LogD (pH = 7.4): -0.0839905
• Log P: 0.14057454
• 摩尔折射率: 112.8681 cm^3
• 极化性: 40.193764 Å^3
• 极化表面积: 74.57 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: 1.53
• LOG S: -3.21
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 4