1-ethyl-8-(1H-indol-2-ylmethyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 374691
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1[nH]c3c(c1)cccc3)CC2)CC)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H24N4O2/c1-3-23-18(25)21(2)17(24)19(23)8-10-22(11-9-19)13-15-12-14-6-4-5-7-16(14)20-15/h4-7,12,20H,3,8-11,13H2,1-2H3
• InChIKey: IBGZQTAZRYJURT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-(1H-indol-2-ylmethyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-(1H-indol-2-ylmethyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-(1H-indol-2-ylmethyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.660733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4556451
• LogD (pH = 7.4): 0.3072487
• Log P: 1.3521291
• 摩尔折射率: 96.6556 cm^3
• 极化性: 38.2706 Å^3
• 极化表面积: 59.65 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: 1.35
• LOG S: -3.57
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 2