N-(3-chloro-2-methylphenyl)-3-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropanamide

• ChemBase编号: 546823
• 分子式: C17H21ClN2O3
• 平均质量: 336.81324
• 单一同位素质量: 336.12407022
• SMILES: N1(C(=O)CC(=O)Nc2c(c(Cl)ccc2)C)[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CC(=O)Nc1cccc(c1C)Cl
• InChI: InChI=1S/C17H21ClN2O3/c1-10-14(18)3-2-4-15(10)19-16(22)9-17(23)20-11-5-6-12(20)8-13(21)7-11/h2-4,11-13,21H,5-9H2,1H3,(H,19,22)/t11-,12+,13+
• InChIKey: UCUPOOGQWMKEGT-ITGUQSILSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-2-methylphenyl)-3-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropanamide
• IUPAC传统名: N-(3-chloro-2-methylphenyl)-3-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropanamide
• 别名: N-(3-chloro-2-methylphenyl)-3-[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]-3-oxopropanamide

理论计算性质

JChem

• Acid pKa: 13.057219
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7044514
• LogD (pH = 7.4): 1.7044505
• Log P: 1.7044514
• 摩尔折射率: 89.3324 cm^3
• 极化性: 33.99234 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 0.6
• LOG S: -2.17
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3