2-(dimethylamino)-8-[(1-ethyl-1H-indol-4-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 654045
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1c3ccn(c3ccc1)CC)CC2)N(C)C
• Canonical SMILES: CCn1ccc2c1cccc2CN1CCC2(CC1)N=C(NC2=O)N(C)C
• InChI: InChI=1S/C20H27N5O/c1-4-25-11-8-16-15(6-5-7-17(16)25)14-24-12-9-20(10-13-24)18(26)21-19(22-20)23(2)3/h5-8,11H,4,9-10,12-14H2,1-3H3,(H,21,22,26)
• InChIKey: HZVDOFBRQKAIDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-[(1-ethyl-1H-indol-4-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-(dimethylamino)-8-[(1-ethylindol-4-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-(dimethylamino)-8-[(1-ethyl-1H-indol-4-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.026876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7654191
• LogD (pH = 7.4): 8.4256247E-4
• Log P: 1.8178656
• 摩尔折射率: 104.1299 cm^3
• 极化性: 40.695328 Å^3
• 极化表面积: 52.87 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: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.66
• 极化表面积: 52.87 Å^2
• 可自由旋转的化学键: 4