3-[2-(dimethylamino)ethyl]-8-(1H-indole-6-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 714377
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc3[nH]ccc3cc1)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc2c(c1)[nH]cc2)C
• InChI: InChI=1S/C20H26N4O3/c1-22(2)11-12-24-14-20(27-19(24)26)6-9-23(10-7-20)18(25)16-4-3-15-5-8-21-17(15)13-16/h3-5,8,13,21H,6-7,9-12,14H2,1-2H3
• InChIKey: FXPYUZSKCIXPBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-(1H-indole-6-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-(1H-indole-6-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(dimethylamino)ethyl]-8-(1H-indol-6-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 15.057015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8379798
• LogD (pH = 7.4): -0.08214764
• Log P: 1.0138801
• 摩尔折射率: 103.3019 cm^3
• 极化性: 40.591286 Å^3
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.55
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 4