2-[(1S,5R)-6-(2-methoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 663530
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(=O)c2c(nccc2)OC)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1ncccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C18H26N4O3/c1-20(2)16(23)12-21-9-13-6-7-14(11-21)22(10-13)18(24)15-5-4-8-19-17(15)25-3/h4-5,8,13-14H,6-7,9-12H2,1-3H3/t13-,14+/m0/s1
• InChIKey: KGSZRGCWAHKUJK-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-(2-methoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-(2-methoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[(2-methoxy-3-pyridinyl)carbonyl]-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): -1.4407419
• LogD (pH = 7.4): -0.107352085
• Log P: 0.025950635
• 摩尔折射率: 95.1213 cm^3
• 极化性: 36.350212 Å^3
• 极化表面积: 65.98 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: 0.28
• LOG S: -3.27
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4