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

• ChemBase编号: 834374
• 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(Cc1c(cc(cc1)C)OC)CC2)C(C(=O)O)C
• Canonical SMILES: COc1cc(C)ccc1CN1CCC2(CC1)CCC(=O)N(C2)C(C(=O)O)C
• InChI: InChI=1S/C21H30N2O4/c1-15-4-5-17(18(12-15)27-3)13-22-10-8-21(9-11-22)7-6-19(24)23(14-21)16(2)20(25)26/h4-5,12,16H,6-11,13-14H2,1-3H3,(H,25,26)
• InChIKey: JRNOKWVRNNLPBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7491894
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5325668
• LogD (pH = 7.4): -0.54802483
• Log P: -0.5288617
• 摩尔折射率: 103.8457 cm^3
• 极化性: 40.34641 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: 2.31
• LOG S: -3.9
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5