(1R,5S,8S)-N-[2-chloro-5-(morpholin-4-yl)phenyl]-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase编号: 541336
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: N1(C(=O)Nc2cc(N3CCOCC3)ccc2Cl)C[C@@H]2[C@@H]([C@H](C1)CC2)O
• Canonical SMILES: O[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1cc(ccc1Cl)N1CCOCC1
• InChI: InChI=1S/C18H24ClN3O3/c19-15-4-3-14(21-5-7-25-8-6-21)9-16(15)20-18(24)22-10-12-1-2-13(11-22)17(12)23/h3-4,9,12-13,17,23H,1-2,5-8,10-11H2,(H,20,24)/t12-,13+,17+
• InChIKey: KETVLOCCOKUVAN-LAQFHYBYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-N-[2-chloro-5-(morpholin-4-yl)phenyl]-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC传统名: (1R,5S,8S)-N-[2-chloro-5-(morpholin-4-yl)phenyl]-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide
• 别名: (8-syn)-N-(2-chloro-5-morpholin-4-ylphenyl)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.992321
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6313298
• LogD (pH = 7.4): 1.6313211
• Log P: 1.6313317
• 摩尔折射率: 98.4539 cm^3
• 极化性: 36.951054 Å^3
• 极化表面积: 65.04 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: 3
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.72
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 2