N-{4-oxo-4-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butyl}acetamide

• ChemBase编号: 541638
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1)C(=O)CCCNC(=O)C
• Canonical SMILES: CC(=O)NCCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C22H33N3O2/c1-18(26)23-13-5-10-22(27)25-16-20-11-12-21(25)17-24(15-20)14-6-9-19-7-3-2-4-8-19/h2-4,7-8,20-21H,5-6,9-17H2,1H3,(H,23,26)/t20-,21+/m0/s1
• InChIKey: HRDFHORRMBASMB-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.954761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5943339
• LogD (pH = 7.4): -0.13281895
• Log P: 1.7123632
• 摩尔折射率: 108.3573 cm^3
• 极化性: 42.203617 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.78
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8