2-[(2-methyl-1H-indol-3-yl)methyl]-2,8-diazaspiro[4.5]decane

• ChemBase编号: 632064
• 分子式: C18H25N3
• 平均质量: 283.4112
• 单一同位素质量: 283.20484782
• SMILES: c1(c([nH]c2c1cccc2)C)CN1CC2(CC1)CCNCC2
• Canonical SMILES: Cc1[nH]c2c(c1CN1CCC3(C1)CCNCC3)cccc2
• InChI: InChI=1S/C18H25N3/c1-14-16(15-4-2-3-5-17(15)20-14)12-21-11-8-18(13-21)6-9-19-10-7-18/h2-5,19-20H,6-13H2,1H3
• InChIKey: AKEWKRCHNRULSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methyl-1H-indol-3-yl)methyl]-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-[(2-methyl-1H-indol-3-yl)methyl]-2,8-diazaspiro[4.5]decane
• 别名: 2-[(2-methyl-1H-indol-3-yl)methyl]-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 16.183603
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -4.489795
• LogD (pH = 7.4): -3.3529112
• Log P: 2.2217927
• 摩尔折射率: 88.4778 cm^3
• 极化性: 35.559036 Å^3
• 极化表面积: 31.06 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: 2
• 质子供体: 2
• Log P: 2.54
• LOG S: -2.43
• 极化表面积: 31.06 Å^2
• 可自由旋转的化学键: 2