2-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 722328
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CN1CC2(CC1)CNCCC2
• Canonical SMILES: COc1cc2OCCOc2cc1CN1CCC2(C1)CCCNC2
• InChI: InChI=1S/C18H26N2O3/c1-21-15-10-17-16(22-7-8-23-17)9-14(15)11-20-6-4-18(13-20)3-2-5-19-12-18/h9-10,19H,2-8,11-13H2,1H3
• InChIKey: OJIUJJPYUOEYFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.162826
• LogD (pH = 7.4): -1.4316046
• Log P: 1.4348382
• 摩尔折射率: 89.5082 cm^3
• 极化性: 35.317795 Å^3
• 极化表面积: 42.96 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: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.04
• 极化表面积: 42.96 Å^2
• 可自由旋转的化学键: 3