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

• ChemBase编号: 333413
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)c2cc(OC3CCN(C(=O)C4CC4)CC3)ccc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)N1C[C@@H]2C[C@@H]1CC2)C1CC1
• InChI: InChI=1S/C22H28N2O3/c25-21(16-5-6-16)23-10-8-19(9-11-23)27-20-3-1-2-17(13-20)22(26)24-14-15-4-7-18(24)12-15/h1-3,13,15-16,18-19H,4-12,14H2/t15-,18-/m0/s1
• InChIKey: BVSRBKZEMJBSDR-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-(3-{[1-(cyclopropylcarbonyl)-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): 1.9486364
• LogD (pH = 7.4): 1.9486368
• Log P: 1.9486368
• 摩尔折射率: 103.0667 cm^3
• 极化性: 39.7596 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: 0.79
• LOG S: -2.56
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4