(1S,4S)-2-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 372824
• 分子式: C19H25ClN2O4S
• 平均质量: 412.9308
• 单一同位素质量: 412.12235597
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N3[C@@H]4C[C@@H](C3)CC4)cc2)Cl)CC1)C
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)S(=O)(=O)C)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C19H25ClN2O4S/c1-27(24,25)21-8-6-16(7-9-21)26-18-5-3-14(11-17(18)20)19(23)22-12-13-2-4-15(22)10-13/h3,5,11,13,15-16H,2,4,6-10,12H2,1H3/t13-,15-/m0/s1
• InChIKey: RYIIXDGTPQQLAA-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-(3-chloro-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.267924
• LogD (pH = 7.4): 1.2679241
• Log P: 1.2679241
• 摩尔折射率: 104.0733 cm^3
• 极化性: 41.034557 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.54
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3