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

• ChemBase编号: 442374
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: c1(cc2c(cc1C)OCCO2)CN1CCC2(CC1)CCOCC2
• Canonical SMILES: Cc1cc2OCCOc2cc1CN1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C19H27NO3/c1-15-12-17-18(23-11-10-22-17)13-16(15)14-20-6-2-19(3-7-20)4-8-21-9-5-19/h12-13H,2-11,14H2,1H3
• InChIKey: ARNAICARNVYIDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3369061
• LogD (pH = 7.4): 1.4104906
• Log P: 2.5561125
• 摩尔折射率: 91.3143 cm^3
• 极化性: 35.571518 Å^3
• 极化表面积: 30.93 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: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.61
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 2