N-[3-(pyridin-3-yloxy)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 344397
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C12(OCCC(C1)NCCCOc1cnccc1)CCOCC2
• Canonical SMILES: C(COc1cccnc1)CNC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C17H26N2O3/c1-3-16(14-18-7-1)21-9-2-8-19-15-4-10-22-17(13-15)5-11-20-12-6-17/h1,3,7,14-15,19H,2,4-6,8-13H2
• InChIKey: QYLDJFGIAAJXHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(pyridin-3-yloxy)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-[3-(pyridin-3-yloxy)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: 1,9-dioxaspiro[5.5]undec-4-yl[3-(pyridin-3-yloxy)propyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1599925
• LogD (pH = 7.4): -2.5879748
• Log P: 0.13959935
• 摩尔折射率: 84.7947 cm^3
• 极化性: 33.661407 Å^3
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.02
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 6