(1R,5S)-6-(3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzoyl)-6-azabicyclo[3.2.1]octane

• ChemBase编号: 354358
• 分子式: C24H35ClN2O2
• 平均质量: 418.9999
• 单一同位素质量: 418.23870605
• SMILES: N1(C(=O)c2cc(c(OC3CCN(CC(C)(C)C)CC3)cc2)Cl)[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)CC(C)(C)C)C(=O)N1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C24H35ClN2O2/c1-24(2,3)16-26-11-9-20(10-12-26)29-22-8-7-18(14-21(22)25)23(28)27-15-17-5-4-6-19(27)13-17/h7-8,14,17,19-20H,4-6,9-13,15-16H2,1-3H3/t17-,19+/m1/s1
• InChIKey: NWKJVBCOUFKUPS-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-(3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzoyl)-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-(3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzoyl)-6-azabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-6-(3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}benzoyl)-6-azabicyclo[3.2.1]octane

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 4.77
• LOG S: -5.0
• 极化表面积: 32.78 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3383548
• LogD (pH = 7.4): 2.8485835
• Log P: 4.6128635
• 摩尔折射率: 118.9444 cm^3
• 极化性: 46.367115 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5