8-(2-hydroxy-3-methylbutanoyl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 664888
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C(C(C)C)O)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)C(=O)C(C(C)C)O
• InChI: InChI=1S/C21H30N2O4/c1-15(2)19(25)20(26)22-9-7-21(8-10-22)12-18(24)23(14-21)13-16-5-4-6-17(11-16)27-3/h4-6,11,15,19,25H,7-10,12-14H2,1-3H3
• InChIKey: RTZNRWQDALOQKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-hydroxy-3-methylbutanoyl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(2-hydroxy-3-methylbutanoyl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(2-hydroxy-3-methylbutanoyl)-2-(3-methoxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Log P: 1.0628518
• 摩尔折射率: 103.0879 cm^3
• 极化性: 40.21654 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
• Acid pKa: 12.947268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0628515
• LogD (pH = 7.4): 1.0628505

Provided by Chembridge

• Log P: 1.7
• LOG S: -3.38
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1