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

• ChemBase编号: 541660
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)C2(C#N)CCOCC2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c22-16-21(8-10-26-11-9-21)20(25)24-14-18-6-7-19(15-24)23(13-18)12-17-4-2-1-3-5-17/h1-5,18-19H,6-15H2/t18-,19-/m1/s1
• InChIKey: ZJWHMIBXLSXGRK-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8848057
• LogD (pH = 7.4): 0.88894576
• Log P: 1.7854042
• 摩尔折射率: 100.6916 cm^3
• 极化性: 39.03192 Å^3
• 极化表面积: 56.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.43
• 极化表面积: 56.57 Å^2
• 可自由旋转的化学键: 3