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

• ChemBase编号: 704224
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)C4CC4)CC3)cc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)N1C[C@@H]2C[C@@H]1CC2)C1CC1
• InChI: InChI=1S/C22H28N2O3/c25-21(16-2-3-16)23-11-9-20(10-12-23)27-19-7-4-17(5-8-19)22(26)24-14-15-1-6-18(24)13-15/h4-5,7-8,15-16,18,20H,1-3,6,9-14H2/t15-,18-/m0/s1
• InChIKey: RNUVUUVLYUAMON-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-(4-{[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: 39.759 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