(1S,5R)-3-cyclobutanecarbonyl-N-(2-methoxy-5-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 822710
• 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)Nc3c(ccc(c3)C)OC)C[C@H](C1)CC2
• Canonical SMILES: COc1ccc(cc1NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)C
• InChI: InChI=1S/C21H29N3O3/c1-14-6-9-19(27-2)18(10-14)22-21(26)24-12-15-7-8-17(24)13-23(11-15)20(25)16-4-3-5-16/h6,9-10,15-17H,3-5,7-8,11-13H2,1-2H3,(H,22,26)/t15-,17+/m0/s1
• InChIKey: HTRADKRSLRRNLS-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-N-(2-methoxy-5-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-N-(2-methoxy-5-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-N-(2-methoxy-5-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.866096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5489764
• LogD (pH = 7.4): 2.5489638
• Log P: 2.5489779
• 摩尔折射率: 105.0384 cm^3
• 极化性: 39.91681 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.87
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3