3-[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-cyclopropylpropanamide

• ChemBase编号: 495894
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C[C@H](C1)CC2)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C20H27N3O2/c24-19(21-17-7-8-17)10-11-22-12-15-6-9-18(22)14-23(13-15)20(25)16-4-2-1-3-5-16/h1-5,15,17-18H,6-14H2,(H,21,24)/t15-,18-/m1/s1
• InChIKey: XBZXMCMTADFFKQ-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-cyclopropylpropanamide
• IUPAC传统名: 3-[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-cyclopropylpropanamide
• 别名: 3-[(1R*,5R*)-3-benzoyl-3,6-diazabicyclo[3.2.2]non-6-yl]-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.476508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5952816
• LogD (pH = 7.4): 0.15476988
• Log P: 1.285738
• 摩尔折射率: 97.5154 cm^3
• 极化性: 37.64904 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.16
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5