4-[(8-methoxy-2H-chromen-3-yl)methyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase编号: 495027
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: O1c2c(C=C(CN3CC4(OCC3)CNCCOC4)C1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C19H26N2O4/c1-22-17-4-2-3-16-9-15(11-24-18(16)17)10-21-6-8-25-19(13-21)12-20-5-7-23-14-19/h2-4,9,20H,5-8,10-14H2,1H3
• InChIKey: KUDBUFNOBFMCFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(8-methoxy-2H-chromen-3-yl)methyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC传统名: 4-[(8-methoxy-2H-chromen-3-yl)methyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• 别名: 4-[(8-methoxy-2H-chromen-3-yl)methyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.451591
• LogD (pH = 7.4): -0.8587456
• Log P: 0.87251437
• 摩尔折射率: 96.0743 cm^3
• 极化性: 37.708298 Å^3
• 极化表面积: 52.19 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: 2.62
• LOG S: -2.96
• 极化表面积: 52.19 Å^2
• 可自由旋转的化学键: 3