3-[2-(dimethylamino)ethyl]-8-(5-methoxy-4-oxo-4H-pyran-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 705738
• 分子式: C18H25N3O6
• 平均质量: 379.4076
• 单一同位素质量: 379.17433554
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc(=O)c(co1)OC)CC2)CCN(C)C
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCC2(CC1)OC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C18H25N3O6/c1-19(2)8-9-21-12-18(27-17(21)24)4-6-20(7-5-18)16(23)14-10-13(22)15(25-3)11-26-14/h10-11H,4-9,12H2,1-3H3
• InChIKey: PUXMLFHRKLFVLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-(5-methoxy-4-oxo-4H-pyran-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-(5-methoxy-4-oxopyran-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(dimethylamino)ethyl]-8-[(5-methoxy-4-oxo-4H-pyran-2-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.4827616
• LogD (pH = 7.4): -1.7269293
• Log P: -0.6309015
• 摩尔折射率: 98.8606 cm^3
• 极化性: 37.423798 Å^3
• 极化表面积: 88.62 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: 7
• 质子供体: 0
• Log P: -0.83
• LOG S: -2.57
• 极化表面积: 92.53 Å^2
• 可自由旋转的化学键: 5