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

• ChemBase编号: 599955
• 分子式: C20H27N3O5
• 平均质量: 389.44548
• 单一同位素质量: 389.19507098
• SMILES: N1(C(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2)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)Nc1ccc(cc1)OCC(=O)N1CCOCC1
• InChI: InChI=1S/C20H27N3O5/c24-18(22-7-9-27-10-8-22)13-28-17-5-3-16(4-6-17)21-20(26)23-11-14-1-2-15(12-23)19(14)25/h3-6,14-15,19,25H,1-2,7-13H2,(H,21,26)/t14-,15+,19+
• InChIKey: RQPQNGJXWHTKHF-QWHZDKJVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.90632
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.12003532
• LogD (pH = 7.4): -0.12003543
• Log P: -0.1200353
• 摩尔折射率: 103.3839 cm^3
• 极化性: 39.522537 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.39
• LOG S: -3.02
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 4