8-[3-(2-oxopiperidin-1-yl)propanoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 401535
• 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)CCN1C(=O)CCCC1)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)CCN1CCCCC1=O)C
• InChI: InChI=1S/C20H33N3O4/c1-3-6-16(2)23-15-20(27-19(23)26)9-13-22(14-10-20)18(25)8-12-21-11-5-4-7-17(21)24/h16H,3-15H2,1-2H3
• InChIKey: OWWUUKIGWWOEBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(2-oxopiperidin-1-yl)propanoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[3-(2-oxopiperidin-1-yl)propanoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-[3-(2-oxopiperidin-1-yl)propanoyl]-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): 0.8097502
• LogD (pH = 7.4): 0.8097504
• Log P: 0.8097504
• 摩尔折射率: 101.7141 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.82
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6