(1S,4S)-2-{5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 723718
• 分子式: C23H31ClN2O2
• 平均质量: 402.95744
• 单一同位素质量: 402.20740592
• SMILES: N1(C(=O)c2c(OC3CCN(CC3)C3CCCC3)ccc(c2)Cl)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1C[C@@H]2C[C@@H]1CC2)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H31ClN2O2/c24-17-6-8-22(21(14-17)23(27)26-15-16-5-7-19(26)13-16)28-20-9-11-25(12-10-20)18-3-1-2-4-18/h6,8,14,16,18-20H,1-5,7,9-13,15H2/t16-,19-/m0/s1
• InChIKey: CMEVZOLVSNRJBL-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-{5-chloro-2-[(1-cyclopentyl-4-piperidinyl)oxy]benzoyl}-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.53448415
• LogD (pH = 7.4): 1.8727338
• Log P: 3.9006927
• 摩尔折射率: 112.6143 cm^3
• 极化性: 43.77607 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: 3.8
• LOG S: -5.38
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4