2-[9-(4-methoxy-3-methylbenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid

• ChemBase编号: 546959
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(c(cc1)OC)C)CC2)CC(=O)O
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC(=O)O
• InChI: InChI=1S/C20H26N2O5/c1-14-11-15(3-4-16(14)27-2)19(26)21-9-7-20(8-10-21)6-5-17(23)22(13-20)12-18(24)25/h3-4,11H,5-10,12-13H2,1-2H3,(H,24,25)
• InChIKey: JOZOGKQQRWUISW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-(4-methoxy-3-methylbenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid
• IUPAC传统名: [9-(4-methoxy-3-methylbenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid
• 别名: [9-(4-methoxy-3-methylbenzoyl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.7966523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.71592987
• LogD (pH = 7.4): -2.274409
• Log P: 0.989515
• 摩尔折射率: 99.6809 cm^3
• 极化性: 38.02837 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.01
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4