3-ethyl-8-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 569918
• 分子式: C18H33N3O3
• 平均质量: 339.47292
• 单一同位素质量: 339.25219193
• SMILES: C1(=O)N(CC2(O1)CCN(CC(CN1CCOCC1)(C)C)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C18H33N3O3/c1-4-21-15-18(24-16(21)22)5-7-19(8-6-18)13-17(2,3)14-20-9-11-23-12-10-20/h4-15H2,1-3H3
• InChIKey: NHNPUORUEVTJTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9843352
• LogD (pH = 7.4): -0.9328789
• Log P: 1.0039917
• 摩尔折射率: 94.7215 cm^3
• 极化性: 37.348866 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.18
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5