(1S,5R)-6-(2-methoxyethyl)-N-methyl-7-oxo-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 423690
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)N(c2ccccc2)C)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)N(c1ccccc1)C
• InChI: InChI=1S/C18H25N3O3/c1-19(15-6-4-3-5-7-15)18(23)20-12-14-8-9-16(13-20)21(17(14)22)10-11-24-2/h3-7,14,16H,8-13H2,1-2H3/t14-,16+/m0/s1
• InChIKey: WMSCFQNVZJVWLF-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-N-methyl-7-oxo-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-N-methyl-7-oxo-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-N-methyl-7-oxo-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.89952296
• LogD (pH = 7.4): 0.8995231
• Log P: 0.8995231
• 摩尔折射率: 91.0952 cm^3
• 极化性: 35.217304 Å^3
• 极化表面积: 53.09 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: 3
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.88
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4