9-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 459245
• 分子式: C19H27NO5
• 平均质量: 349.42138
• 单一同位素质量: 349.18892297
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CN1CCC2(CC1)OCCCC2O
• Canonical SMILES: COc1cc2OCCOc2cc1CN1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C19H27NO5/c1-22-15-12-17-16(23-9-10-24-17)11-14(15)13-20-6-4-19(5-7-20)18(21)3-2-8-25-19/h11-12,18,21H,2-10,13H2,1H3
• InChIKey: MYSZLQSZYPZKLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986284
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1811719
• LogD (pH = 7.4): 0.50193435
• Log P: 0.9305212
• 摩尔折射率: 93.8899 cm^3
• 极化性: 36.967598 Å^3
• 极化表面积: 60.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.24
• 极化表面积: 60.39 Å^2
• 可自由旋转的化学键: 3