(1S,5R)-6-(cyclopropylmethyl)-N-(4-ethoxyphenyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 496501
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Nc3ccc(cc3)OCC)C[C@H]1CC2)CC1CC1
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C20H27N3O3/c1-2-26-18-9-6-16(7-10-18)21-20(25)22-12-15-5-8-17(13-22)23(19(15)24)11-14-3-4-14/h6-7,9-10,14-15,17H,2-5,8,11-13H2,1H3,(H,21,25)/t15-,17+/m0/s1
• InChIKey: VLWDNGYJLDKLMX-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-N-(4-ethoxyphenyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-N-(4-ethoxyphenyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-N-(4-ethoxyphenyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.43

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.020623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.062146
• LogD (pH = 7.4): 2.0621464
• Log P: 2.0621464
• 摩尔折射率: 100.0896 cm^3
• 极化性: 38.153076 Å^3
• 极化表面积: 61.88 Å^2