5-methyl-3-({2-methyl-2,8-diazaspiro[4.5]decan-8-yl}methyl)-1H-indole-2-carboxylic acid

• ChemBase编号: 783514
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)O)CN1CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)Cc1c([nH]c2c1cc(C)cc2)C(=O)O
• InChI: InChI=1S/C20H27N3O2/c1-14-3-4-17-15(11-14)16(18(21-17)19(24)25)12-23-9-6-20(7-10-23)5-8-22(2)13-20/h3-4,11,21H,5-10,12-13H2,1-2H3,(H,24,25)
• InChIKey: DHRBAICBNVHQQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-({2-methyl-2,8-diazaspiro[4.5]decan-8-yl}methyl)-1H-indole-2-carboxylic acid
• IUPAC传统名: 5-methyl-3-({2-methyl-2,8-diazaspiro[4.5]decan-8-yl}methyl)-1H-indole-2-carboxylic acid
• 别名: 5-methyl-3-[(2-methyl-2,8-diazaspiro[4.5]dec-8-yl)methyl]-1H-indole-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.508469
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7064145
• LogD (pH = 7.4): -0.9387312
• Log P: -0.33119217
• 摩尔折射率: 100.7977 cm^3
• 极化性: 39.651722 Å^3
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.16
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 3