N-{4-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl}cyclobutanecarboxamide

• ChemBase编号: 624193
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N1(C(=O)c2ccc(NC(=O)C3CCC3)cc2)[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc(cc1)NC(=O)C1CCC1
• InChI: InChI=1S/C19H24N2O3/c22-17-10-15-8-9-16(11-17)21(15)19(24)13-4-6-14(7-5-13)20-18(23)12-2-1-3-12/h4-7,12,15-17,22H,1-3,8-11H2,(H,20,23)/t15-,16+,17+
• InChIKey: RQRPMXGEISOVPD-FVQHAEBGSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl}cyclobutanecarboxamide
• IUPAC传统名: N-{4-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl}cyclobutanecarboxamide
• 别名: N-(4-{[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}phenyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.446079
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5767045
• LogD (pH = 7.4): 1.5767043
• Log P: 1.5767047
• 摩尔折射率: 92.3987 cm^3
• 极化性: 34.900692 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: 0.43
• LOG S: -1.96
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3