(1S,5R)-3-cyclobutanecarbonyl-N-(2,4-dimethylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 538007
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)Nc3c(cc(cc3)C)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C21H29N3O2/c1-14-6-9-19(15(2)10-14)22-21(26)24-12-16-7-8-18(24)13-23(11-16)20(25)17-4-3-5-17/h6,9-10,16-18H,3-5,7-8,11-13H2,1-2H3,(H,22,26)/t16-,18+/m0/s1
• InChIKey: PRXSRSWIXWLPGG-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-N-(2,4-dimethylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-N-(2,4-dimethylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-N-(2,4-dimethylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.961148
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2200692
• LogD (pH = 7.4): 3.2200704
• Log P: 3.2200706
• 摩尔折射率: 103.6164 cm^3
• 极化性: 39.15227 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.23
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2