2-acetyl-8-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 661843
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1cc(ccc1OC)C(C)C)CC2)C(=O)C
• Canonical SMILES: COc1ccc(cc1CN1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O)C(C)C
• InChI: InChI=1S/C22H32N2O4/c1-15(2)17-5-6-20(28-4)18(11-17)13-23-9-7-22(8-10-23)12-19(21(26)27)24(14-22)16(3)25/h5-6,11,15,19H,7-10,12-14H2,1-4H3,(H,26,27)
• InChIKey: BOCGLDKYNXTSEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-[(5-isopropyl-2-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-(5-isopropyl-2-methoxybenzyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5323327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42232907
• LogD (pH = 7.4): -0.44050616
• Log P: -0.42031938
• 摩尔折射率: 108.2914 cm^3
• 极化性: 42.18252 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: 2.27
• LOG S: -3.97
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5