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

• ChemBase编号: 364538
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(CC(=O)N(C)C)C[C@@H]2N(C[C@H](C1)CC2)CCOCc1ccccc1
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)CCOCc1ccccc1
• InChI: InChI=1S/C20H31N3O2/c1-21(2)20(24)15-22-12-18-8-9-19(14-22)23(13-18)10-11-25-16-17-6-4-3-5-7-17/h3-7,18-19H,8-16H2,1-2H3/t18-,19+/m0/s1
• InChIKey: ZCDMQAILDXIRDO-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-[2-(benzyloxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-[2-(benzyloxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[2-(benzyloxy)ethyl]-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7313656
• LogD (pH = 7.4): 0.005874518
• Log P: 1.4032656
• 摩尔折射率: 101.2159 cm^3
• 极化性: 39.604935 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.98
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7