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

• ChemBase编号: 719532
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3cc(c(cc3)C)C)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C21H29N3O3/c1-14-5-6-16(9-15(14)2)10-19(25)23-11-17-7-8-18(12-23)24(21(17)27)13-20(26)22(3)4/h5-6,9,17-18H,7-8,10-13H2,1-4H3/t17-,18+/m0/s1
• InChIKey: BXLCSHHPBRJAHC-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.532808
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1543089
• LogD (pH = 7.4): 1.154309
• Log P: 1.154309
• 摩尔折射率: 104.3085 cm^3
• 极化性: 39.973583 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 1.42
• LOG S: -3.12
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4