(1R,5S)-6-{3-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}-6-azabicyclo[3.2.1]octane

• ChemBase编号: 522114
• 分子式: C24H34N2O2
• 平均质量: 382.53896
• 单一同位素质量: 382.26202834
• SMILES: N1(C(=O)c2cc(OC3CCN(CC3)C3CCCC3)ccc2)[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)c1cccc(c1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H34N2O2/c27-24(26-17-18-5-3-9-21(26)15-18)19-6-4-10-23(16-19)28-22-11-13-25(14-12-22)20-7-1-2-8-20/h4,6,10,16,18,20-22H,1-3,5,7-9,11-15,17H2/t18-,21+/m1/s1
• InChIKey: SRKXBERBFXQYJA-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-{3-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-{3-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}-6-azabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-6-{3-[(1-cyclopentyl-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): 0.3586903
• LogD (pH = 7.4): 1.651679
• Log P: 3.741217
• 摩尔折射率: 112.4105 cm^3
• 极化性: 43.75608 Å^3
• 极化表面积: 32.78 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: 3.6
• LOG S: -4.37
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4