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

• ChemBase编号: 742505
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)Nc3ccc(cc3)OCC)C[C@H](C1)CC2
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C21H29N3O3/c1-2-27-19-10-7-17(8-11-19)22-21(26)24-13-15-6-9-18(24)14-23(12-15)20(25)16-4-3-5-16/h7-8,10-11,15-16,18H,2-6,9,12-14H2,1H3,(H,22,26)/t15-,18+/m0/s1
• InChIKey: AVWGBBWQTUVDMY-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.99775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.392363
• LogD (pH = 7.4): 2.3923643
• Log P: 2.3923645
• 摩尔折射率: 104.7458 cm^3
• 极化性: 39.990856 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.32
• LOG S: -3.89
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4