3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-{6-oxa-9-azaspiro[4.5]decan-9-yl}propan-1-one

• ChemBase编号: 501197
• 分子式: C19H25NO4S
• 平均质量: 363.4711
• 单一同位素质量: 363.15042929
• SMILES: N1(C(=O)CCSc2cc3c(OCCO3)cc2)CC2(OCC1)CCCC2
• Canonical SMILES: O=C(N1CCOC2(C1)CCCC2)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H25NO4S/c21-18(20-8-9-24-19(14-20)6-1-2-7-19)5-12-25-15-3-4-16-17(13-15)23-11-10-22-16/h3-4,13H,1-2,5-12,14H2
• InChIKey: ZDOWNSQUOADQAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-{6-oxa-9-azaspiro[4.5]decan-9-yl}propan-1-one
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-{6-oxa-9-azaspiro[4.5]decan-9-yl}propan-1-one
• 别名: 9-[3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)propanoyl]-6-oxa-9-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.426193
• LogD (pH = 7.4): 2.4261932
• Log P: 2.4261932
• 摩尔折射率: 97.6004 cm^3
• 极化性: 38.39611 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.83
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4