4-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]oxane-4-carbonitrile

• ChemBase编号: 393600
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C(=O)C2(C#N)CCOCC2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C23H31N3O2/c24-18-23(10-13-28-14-11-23)22(27)26-16-20-8-9-21(26)17-25(15-20)12-4-7-19-5-2-1-3-6-19/h1-3,5-6,20-21H,4,7-17H2/t20-,21+/m0/s1
• InChIKey: BNIUOWWPSXQGMW-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]oxane-4-carbonitrile
• IUPAC传统名: 4-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]oxane-4-carbonitrile
• 别名: 4-{[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}tetrahydro-2H-pyran-4-carbonitrile

理论计算性质

Provided by Chembridge

• 极化表面积: 56.57 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.5

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.548365
• LogD (pH = 7.4): 1.137716
• Log P: 2.518634
• 摩尔折射率: 110.0476 cm^3
• 极化性: 42.641357 Å^3
• 极化表面积: 56.57 Å^2