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

• ChemBase编号: 407223
• 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)C(N1C(=O)CCC1)C)CC2)CCCCCC
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)C(N1CCCC1=O)C
• InChI: InChI=1S/C20H33N3O4/c1-3-4-5-6-11-22-15-20(27-19(22)26)9-13-21(14-10-20)18(25)16(2)23-12-7-8-17(23)24/h16H,3-15H2,1-2H3
• InChIKey: GRXWGSIRJPMTNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hexyl-8-[2-(2-oxopyrrolidin-1-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-hexyl-8-[2-(2-oxopyrrolidin-1-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-hexyl-8-[2-(2-oxopyrrolidin-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): 1.1694956
• LogD (pH = 7.4): 1.1694956
• Log P: 1.1694956
• 摩尔折射率: 101.6908 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: 2.5
• LOG S: -4.1
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7