2-[2-({2-cyclopropyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}methyl)phenoxy]acetic acid

• ChemBase编号: 817154
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(OCC(=O)O)cccc1)CC2)C1CC1
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCC2(CC1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C21H28N2O4/c24-19-7-8-21(15-23(19)17-5-6-17)9-11-22(12-10-21)13-16-3-1-2-4-18(16)27-14-20(25)26/h1-4,17H,5-15H2,(H,25,26)
• InChIKey: UUZGCJKJADLLCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({2-cyclopropyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}methyl)phenoxy]acetic acid
• IUPAC传统名: 2-({2-cyclopropyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}methyl)phenoxyacetic acid
• 别名: {2-[(2-cyclopropyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)methyl]phenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.6061842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1481627
• LogD (pH = 7.4): -1.1664945
• Log P: -1.1456935
• 摩尔折射率: 101.5218 cm^3
• 极化性: 39.698826 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.15
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6