2-[(1S,5R)-6-[2-(4-chlorophenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 620794
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: N1(CC(=O)N(C)C)C[C@@H]2N(C[C@H](C1)CC2)CCOc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)OCCN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C19H28ClN3O2/c1-21(2)19(24)14-22-11-15-3-6-17(13-22)23(12-15)9-10-25-18-7-4-16(20)5-8-18/h4-5,7-8,15,17H,3,6,9-14H2,1-2H3/t15-,17+/m0/s1
• InChIKey: BBZDUURMLVXSNM-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-[2-(4-chlorophenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-[2-(4-chlorophenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[2-(4-chlorophenoxy)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): -1.0710269
• LogD (pH = 7.4): 0.6980925
• Log P: 1.9738623
• 摩尔折射率: 100.9168 cm^3
• 极化性: 39.609547 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.97
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6