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

• ChemBase编号: 696846
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(CC(=O)N(C)C)C[C@@H]2N(C[C@H](C1)CC2)CCCOCc1ccccc1
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)CCCOCc1ccccc1
• InChI: InChI=1S/C21H33N3O2/c1-22(2)21(25)16-23-13-19-9-10-20(15-23)24(14-19)11-6-12-26-17-18-7-4-3-5-8-18/h3-5,7-8,19-20H,6,9-17H2,1-2H3/t19-,20+/m0/s1
• InChIKey: GNNLUGAEKYMMAQ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-[3-(benzyloxy)propyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-[3-(benzyloxy)propyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[3-(benzyloxy)propyl]-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): -1.9408092
• LogD (pH = 7.4): -0.40453574
• Log P: 1.4632254
• 摩尔折射率: 106.0813 cm^3
• 极化性: 41.448425 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.72
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8