N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 544056
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: [nH]1cc(c2c1ccc(c2)OC)CCNC1CC2(OCC1)CCOCC2
• Canonical SMILES: COc1ccc2c(c1)c(CCNC1CCOC3(C1)CCOCC3)c[nH]2
• InChI: InChI=1S/C20H28N2O3/c1-23-17-2-3-19-18(12-17)15(14-22-19)4-8-21-16-5-9-25-20(13-16)6-10-24-11-7-20/h2-3,12,14,16,21-22H,4-11,13H2,1H3
• InChIKey: UUIHCUDIAVCYRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.443882
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6262457
• LogD (pH = 7.4): -1.2315551
• Log P: 1.6074874
• 摩尔折射率: 98.4513 cm^3
• 极化性: 39.6857 Å^3
• 极化表面积: 55.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.11
• 极化表面积: 55.51 Å^2
• 可自由旋转的化学键: 5