N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 618346
• 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)CNC1CC2(OCC1)CCOCC2
• Canonical SMILES: COc1cc2OCCOc2cc1CNC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C19H27NO5/c1-21-16-11-18-17(23-8-9-24-18)10-14(16)13-20-15-2-5-25-19(12-15)3-6-22-7-4-19/h10-11,15,20H,2-9,12-13H2,1H3
• InChIKey: SUDIETCCHYMBRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: 1,9-dioxaspiro[5.5]undec-4-yl[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3528633
• LogD (pH = 7.4): -0.9689215
• Log P: 0.7331968
• 摩尔折射率: 93.5672 cm^3
• 极化性: 37.038612 Å^3
• 极化表面积: 58.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.02
• 极化表面积: 58.18 Å^2
• 可自由旋转的化学键: 4