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

• ChemBase编号: 440000
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C1(=O)N([C@H]2CN(C(=O)Nc3c(OCC)cccc3)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Nc1ccccc1OCC
• InChI: InChI=1S/C19H27N3O4/c1-3-26-17-7-5-4-6-16(17)20-19(24)21-12-14-8-9-15(13-21)22(18(14)23)10-11-25-2/h4-7,14-15H,3,8-13H2,1-2H3,(H,20,24)/t14-,15+/m0/s1
• InChIKey: IDPNUPIETBVDEK-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.869324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2345934
• LogD (pH = 7.4): 1.2345797
• Log P: 1.2345937
• 摩尔折射率: 99.1911 cm^3
• 极化性: 37.754875 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.74
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6