3-ethyl-8-[2-(1H-indol-3-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 364828
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)Cc1c[nH]c3c1cccc3)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H23N3O3/c1-2-21-13-19(25-18(21)24)7-9-22(10-8-19)17(23)11-14-12-20-16-6-4-3-5-15(14)16/h3-6,12,20H,2,7-11,13H2,1H3
• InChIKey: DYZLBIDNLOGEFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[2-(1H-indol-3-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-[2-(1H-indol-3-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-(1H-indol-3-ylacetyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 16.057808
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3322089
• LogD (pH = 7.4): 1.332209
• Log P: 1.332209
• 摩尔折射率: 94.0828 cm^3
• 极化性: 37.433765 Å^3
• 极化表面积: 65.64 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: 2.14
• LOG S: -3.52
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3