N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 777683
• 分子式: C20H29NO3
• 平均质量: 331.44916
• 单一同位素质量: 331.21474379
• SMILES: c1(c(cc2c(c1)CCC2)OC)CNC1CC2(OCC1)CCOCC2
• Canonical SMILES: COc1cc2CCCc2cc1CNC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C20H29NO3/c1-22-19-12-16-4-2-3-15(16)11-17(19)14-21-18-5-8-24-20(13-18)6-9-23-10-7-20/h11-12,18,21H,2-10,13-14H2,1H3
• InChIKey: CNNNOYRKBDDGKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: 1,9-dioxaspiro[5.5]undec-4-yl[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9213605
• LogD (pH = 7.4): 0.28123277
• Log P: 2.2277498
• 摩尔折射率: 95.491 cm^3
• 极化性: 37.349533 Å^3
• 极化表面积: 39.72 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: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.11
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 4