8-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 444553
• 分子式: C20H33N3O4
• 平均质量: 379.49372
• 单一同位素质量: 379.24710655
• SMILES: C1(C(=O)N2CCC3(OC(=O)N(C3)CCCCCC)CC2)CN(C(=O)C1)CC
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)C1CN(C(=O)C1)CC
• InChI: InChI=1S/C20H33N3O4/c1-3-5-6-7-10-23-15-20(27-19(23)26)8-11-22(12-9-20)18(25)16-13-17(24)21(4-2)14-16/h16H,3-15H2,1-2H3
• InChIKey: PHKSNRMIVUQGBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(1-ethyl-5-oxopyrrolidin-3-yl)carbonyl]-3-hexyl-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): 0.85820764
• LogD (pH = 7.4): 0.85820794
• Log P: 0.85820794
• 摩尔折射率: 101.9468 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: 2.38
• LOG S: -4.0
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7