1-[3-(2-ethylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase编号: 648566
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C(=O)(C(=O)N1CCC2(OC(=O)N(C2)CC(CC)CC)CC1)c1n(ccc1)C
• Canonical SMILES: CCC(CN1CC2(OC1=O)CCN(CC2)C(=O)C(=O)c1cccn1C)CC
• InChI: InChI=1S/C20H29N3O4/c1-4-15(5-2)13-23-14-20(27-19(23)26)8-11-22(12-9-20)18(25)17(24)16-7-6-10-21(16)3/h6-7,10,15H,4-5,8-9,11-14H2,1-3H3
• InChIKey: ZTTZFSMZXPANSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-ethylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-[3-(2-ethylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 3-(2-ethylbutyl)-8-[(1-methyl-1H-pyrrol-2-yl)(oxo)acetyl]-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): 2.1131341
• LogD (pH = 7.4): 2.1131341
• Log P: 2.1131341
• 摩尔折射率: 101.617 cm^3
• 极化性: 39.16565 Å^3
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.39
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 6