4-oxo-4-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butanamide

• ChemBase编号: 720020
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)CCC(=O)N)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: NC(=O)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C20H29N3O2/c21-19(24)10-11-20(25)23-14-17-8-9-18(23)15-22(13-17)12-4-7-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15H2,(H2,21,24)/t17-,18+/m0/s1
• InChIKey: HMBUWAXDFHDXKV-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-4-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butanamide
• IUPAC传统名: 4-oxo-4-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butanamide
• 别名: 4-oxo-4-[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]butanamide

理论计算性质

JChem

• Acid pKa: 16.354952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9968044
• LogD (pH = 7.4): -0.5352894
• Log P: 1.3098927
• 摩尔折射率: 98.8149 cm^3
• 极化性: 38.51906 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.23
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 7