(1S,5R)-N-(2,5-dimethylphenyl)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 325001
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Nc3c(ccc(c3)C)C)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Nc1cc(C)ccc1C)C
• InChI: InChI=1S/C21H29N3O2/c1-14(2)9-10-24-18-8-7-17(20(24)25)12-23(13-18)21(26)22-19-11-15(3)5-6-16(19)4/h5-6,9,11,17-18H,7-8,10,12-13H2,1-4H3,(H,22,26)/t17-,18+/m0/s1
• InChIKey: IQFSXJKVWAYHRF-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(2,5-dimethylphenyl)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-(2,5-dimethylphenyl)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-N-(2,5-dimethylphenyl)-6-(3-methyl-2-buten-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.590316
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4705212
• LogD (pH = 7.4): 3.4705212
• Log P: 3.4705215
• 摩尔折射率: 106.1364 cm^3
• 极化性: 39.63795 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.76
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3