8-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase编号: 350760
• 分子式: C17H21NO5
• 平均质量: 319.35234
• 单一同位素质量: 319.14197278
• SMILES: C1(=O)OC2(CCN(Cc3cc4c(cc3C)OCCO4)CC2)CO1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)Cc1cc2OCCOc2cc1C
• InChI: InChI=1S/C17H21NO5/c1-12-8-14-15(21-7-6-20-14)9-13(12)10-18-4-2-17(3-5-18)11-22-16(19)23-17/h8-9H,2-7,10-11H2,1H3
• InChIKey: JAPAGOUMVZXQRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• 别名: 8-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7002975
• LogD (pH = 7.4): 1.0669408
• Log P: 2.0719163
• 摩尔折射率: 83.0193 cm^3
• 极化性: 32.697254 Å^3
• 极化表面积: 57.23 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: 6
• 质子供体: 0
• Log P: 1.61
• LOG S: -1.9
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 2