N,N-dimethyl-2-[(1S,5R)-6-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 745390
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(C(=O)N2[C@H]3CN(CC(=O)N(C)C)C[C@@H](C2)CC3)nnn(c1)c1ccccc1
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C20H26N6O2/c1-23(2)19(27)14-24-10-15-8-9-17(12-24)25(11-15)20(28)18-13-26(22-21-18)16-6-4-3-5-7-16/h3-7,13,15,17H,8-12,14H2,1-2H3/t15-,17+/m0/s1
• InChIKey: VLCKVAATHSVMAY-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-(1-phenyl-1,2,3-triazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-6-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5398576
• LogD (pH = 7.4): 0.77218163
• Log P: 0.8976298
• 摩尔折射率: 106.8482 cm^3
• 极化性: 40.913006 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: 0.07
• LOG S: -3.36
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 4