8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 547780
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cc3c(OCCO3)cc1)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H24N2O4/c1-19-13-18(24-17(19)21)5-2-7-20(8-6-18)12-14-3-4-15-16(11-14)23-10-9-22-15/h3-4,11H,2,5-10,12-13H2,1H3
• InChIKey: MSYSYXWPCHZAEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3189135
• LogD (pH = 7.4): 0.42932677
• Log P: 1.5703732
• 摩尔折射率: 89.4692 cm^3
• 极化性: 35.03754 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.12
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 2