(1R,5S)-6-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-6-azabicyclo[3.2.1]octane

• ChemBase编号: 601698
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)C4CC4)CC3)cc2)[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C23H30N2O3/c26-22(17-4-5-17)24-12-10-21(11-13-24)28-20-8-6-18(7-9-20)23(27)25-15-16-2-1-3-19(25)14-16/h6-9,16-17,19,21H,1-5,10-15H2/t16-,19+/m1/s1
• InChIKey: ITAQELYBEWOPGR-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-6-azabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-6-(4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzoyl)-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.393205
• LogD (pH = 7.4): 2.3932054
• Log P: 2.3932054
• 摩尔折射率: 107.6677 cm^3
• 极化性: 41.597973 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.35
• LOG S: -3.98
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4