8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-ol

• ChemBase编号: 554431
• 分子式: C17H23NO4
• 平均质量: 305.36882
• 单一同位素质量: 305.16270822
• SMILES: C12(OCC(C1)O)CCN(Cc1cc3c(OCCO3)cc1)CC2
• Canonical SMILES: OC1COC2(C1)CCN(CC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H23NO4/c19-14-10-17(22-12-14)3-5-18(6-4-17)11-13-1-2-15-16(9-13)21-8-7-20-15/h1-2,9,14,19H,3-8,10-12H2
• InChIKey: LLTPVSAXLBSNSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-ol
• IUPAC传统名: 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-ol
• 别名: 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-ol

理论计算性质

JChem

• Acid pKa: 14.372929
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2319298
• LogD (pH = 7.4): -0.46835282
• Log P: 0.57082975
• 摩尔折射率: 82.7821 cm^3
• 极化性: 32.597847 Å^3
• 极化表面积: 51.16 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: 1
• Log P: 2.57
• LOG S: -2.61
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 2