2-{9-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid

• ChemBase编号: 345169
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(c(cc1C)OC)C)CC2)CC(=O)O
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCC2(CC1)CCC(=O)N(C2)CC(=O)O
• InChI: InChI=1S/C21H30N2O4/c1-15-11-18(27-3)16(2)10-17(15)12-22-8-6-21(7-9-22)5-4-19(24)23(14-21)13-20(25)26/h10-11H,4-9,12-14H2,1-3H3,(H,25,26)
• InChIKey: AMPIBZQRDHUOEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{9-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid
• IUPAC传统名: {9-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid
• 别名: [9-(4-methoxy-2,5-dimethylbenzyl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.789246
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.590458
• LogD (pH = 7.4): -0.5904315
• Log P: -0.58591694
• 摩尔折射率: 104.393 cm^3
• 极化性: 40.271065 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.0
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5