2-[4-({8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)phenoxy]acetic acid

• ChemBase编号: 648149
• 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)CN(Cc1ccc(OCC(=O)O)cc1)CCC2)C1CC1
• Canonical SMILES: OC(=O)COc1ccc(cc1)CN1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C21H28N2O4/c24-19-8-10-21(15-23(19)17-4-5-17)9-1-11-22(14-21)12-16-2-6-18(7-3-16)27-13-20(25)26/h2-3,6-7,17H,1,4-5,8-15H2,(H,25,26)
• InChIKey: XDENZOSLNLVRKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)phenoxy]acetic acid
• IUPAC传统名: 4-({8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)phenoxyacetic acid
• 别名: {4-[(8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)methyl]phenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.1923382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.99099755
• LogD (pH = 7.4): -1.0120022
• Log P: -0.9904372
• 摩尔折射率: 101.3678 cm^3
• 极化性: 39.69859 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: 1.57
• LOG S: -3.26
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6