2-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}-2-[4-(propan-2-yl)phenyl]acetic acid

• ChemBase编号: 445570
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CCC1)CC1CCN(C(C(=O)O)c2ccc(cc2)C(C)C)CC1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)C(C)C)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C21H30N2O3/c1-15(2)17-5-7-18(8-6-17)20(21(25)26)22-12-9-16(10-13-22)14-23-11-3-4-19(23)24/h5-8,15-16,20H,3-4,9-14H2,1-2H3,(H,25,26)
• InChIKey: NBDTYYARCRFGFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}-2-[4-(propan-2-yl)phenyl]acetic acid
• IUPAC传统名: (4-isopropylphenyl)({4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl})acetic acid
• 别名: (4-isopropylphenyl){4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.5573822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.061122283
• LogD (pH = 7.4): 0.058334753
• Log P: 0.06107214
• 摩尔折射率: 102.057 cm^3
• 极化性: 39.65619 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -6.52
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6