8-[4-(2-methyl-1H-imidazol-1-yl)butan-2-yl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 724774
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C(CCn1c(ncc1)C)C)CCC(C)C
• Canonical SMILES: CC(CCN1CC2(OC1=O)CCN(CC2)C(CCn1ccnc1C)C)C
• InChI: InChI=1S/C20H34N4O2/c1-16(2)5-10-24-15-20(26-19(24)25)7-12-22(13-8-20)17(3)6-11-23-14-9-21-18(23)4/h9,14,16-17H,5-8,10-13,15H2,1-4H3
• InChIKey: MUASPFQMXZVGHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(2-methyl-1H-imidazol-1-yl)butan-2-yl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(3-methylbutyl)-8-[4-(2-methylimidazol-1-yl)butan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(3-methylbutyl)-8-[1-methyl-3-(2-methyl-1H-imidazol-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2033033
• LogD (pH = 7.4): -0.06184608
• Log P: 1.9328494
• 摩尔折射率: 103.3422 cm^3
• 极化性: 40.262672 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.42
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7