1-ethyl-8-[(8-methoxy-2H-chromen-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 437185
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1C(=O)N(C2(C1=O)CCN(CC1=Cc3c(OC1)c(OC)ccc3)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)CC1=Cc2c(OC1)c(OC)ccc2
• InChI: InChI=1S/C20H25N3O4/c1-3-23-19(25)21-18(24)20(23)7-9-22(10-8-20)12-14-11-15-5-4-6-16(26-2)17(15)27-13-14/h4-6,11H,3,7-10,12-13H2,1-2H3,(H,21,24,25)
• InChIKey: WSRZMKHMEUJGFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[(8-methoxy-2H-chromen-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-[(8-methoxy-2H-chromen-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[(8-methoxy-2H-chromen-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.463049
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7349925
• LogD (pH = 7.4): 0.03768668
• Log P: 0.8854303
• 摩尔折射率: 101.8353 cm^3
• 极化性: 39.07387 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.11
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4