N,N-dimethyl-2-[(1S,5R)-7-oxo-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 414352
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCCc1ccccc1)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)CCCc1ccccc1)C
• InChI: InChI=1S/C20H29N3O2/c1-21(2)19(24)15-23-18-11-10-17(20(23)25)13-22(14-18)12-6-9-16-7-4-3-5-8-16/h3-5,7-8,17-18H,6,9-15H2,1-2H3/t17-,18+/m0/s1
• InChIKey: HXEMDSBZUWLRJA-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-[(1S*,5R*)-7-oxo-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]acetamide

理论计算性质

JChem

• Acid pKa: 19.53282
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3740014
• LogD (pH = 7.4): 0.37225893
• Log P: 1.5239351
• 摩尔折射率: 99.2016 cm^3
• 极化性: 38.51906 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.32
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6