2-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 855019
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CC2(CN(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1)CCN(C2)Cc1[nH]c2c(c1C)cc(cc2)OC
• InChI: InChI=1S/C22H33N3O2/c1-17-19-13-18(27-3)5-6-20(19)23-21(17)14-25-10-8-22(16-25)7-4-9-24(15-22)11-12-26-2/h5-6,13,23H,4,7-12,14-16H2,1-3H3
• InChIKey: AMDOOLSFTWFMDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-methoxyethyl)-2-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 17.042734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5462778
• LogD (pH = 7.4): 0.15623777
• Log P: 2.7899625
• 摩尔折射率: 110.8942 cm^3
• 极化性: 44.22777 Å^3
• 极化表面积: 40.73 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: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -2.26
• 极化表面积: 40.73 Å^2
• 可自由旋转的化学键: 4