3-(3-methylbutyl)-8-[4-(2-oxopyrrolidin-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 617582
• 分子式: C20H33N3O4
• 平均质量: 379.49372
• 单一同位素质量: 379.24710655
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCCN1C(=O)CCC1)CC2)CCC(C)C
• Canonical SMILES: CC(CCN1CC2(OC1=O)CCN(CC2)C(=O)CCCN1CCCC1=O)C
• InChI: InChI=1S/C20H33N3O4/c1-16(2)7-12-23-15-20(27-19(23)26)8-13-22(14-9-20)18(25)6-4-11-21-10-3-5-17(21)24/h16H,3-15H2,1-2H3
• InChIKey: DYYNEIPLTQEQJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylbutyl)-8-[4-(2-oxopyrrolidin-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(3-methylbutyl)-8-[4-(2-oxopyrrolidin-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(3-methylbutyl)-8-[4-(2-oxopyrrolidin-1-yl)butanoyl]-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): 0.5242868
• LogD (pH = 7.4): 0.524287
• Log P: 0.52428705
• 摩尔折射率: 101.9979 cm^3
• 极化性: 39.74444 Å^3
• 极化表面积: 70.16 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: 1.82
• LOG S: -3.52
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7