2-[(1S,5R)-3-[2-(3,4-dimethylphenoxy)ethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 726339
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCOc1cc(c(cc1)C)C)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)CCOc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C21H31N3O3/c1-15-5-8-19(11-16(15)2)27-10-9-23-12-17-6-7-18(13-23)24(21(17)26)14-20(25)22(3)4/h5,8,11,17-18H,6-7,9-10,12-14H2,1-4H3/t17-,18+/m0/s1
• InChIKey: NOXVSVUCYJJVIL-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[2-(3,4-dimethylphenoxy)ethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-[2-(3,4-dimethylphenoxy)ethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-3-[2-(3,4-dimethylphenoxy)ethyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 19.53282
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5008998
• LogD (pH = 7.4): 1.2202259
• Log P: 1.7371244
• 摩尔折射率: 105.8676 cm^3
• 极化性: 40.962963 Å^3
• 极化表面积: 53.09 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: 2.12
• LOG S: -3.73
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6