(1S,5R)-6-benzyl-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 862116
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(onc3C)C)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H25N3O2/c1-14-19(15(2)25-21-14)13-22-11-17-8-9-18(12-22)23(20(17)24)10-16-6-4-3-5-7-16/h3-7,17-18H,8-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: CKLHBXNVRWRMPH-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.025941351
• LogD (pH = 7.4): 1.6593796
• Log P: 2.0922623
• 摩尔折射率: 97.9412 cm^3
• 极化性: 37.27537 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.43
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4