1-(2,3-dihydro-1H-indol-1-yl)-2-{10-oxo-3,9-diazaspiro[5.6]dodecan-3-yl}ethane-1,2-dione

• ChemBase编号: 341094
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)C(=O)N2CCC3(CC2)CCC(=O)NCC3)c2c(CC1)cccc2
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)C(=O)C(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C20H25N3O3/c24-17-5-7-20(8-11-21-17)9-13-22(14-10-20)18(25)19(26)23-12-6-15-3-1-2-4-16(15)23/h1-4H,5-14H2,(H,21,24)
• InChIKey: MVJZEHUSHHGWEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-indol-1-yl)-2-{10-oxo-3,9-diazaspiro[5.6]dodecan-3-yl}ethane-1,2-dione
• IUPAC传统名: 1-(2,3-dihydroindol-1-yl)-2-{10-oxo-3,9-diazaspiro[5.6]dodecan-3-yl}ethane-1,2-dione
• 别名: 3-[2,3-dihydro-1H-indol-1-yl(oxo)acetyl]-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.22564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6644428
• LogD (pH = 7.4): 0.66444284
• Log P: 0.6644429
• 摩尔折射率: 97.7774 cm^3
• 极化性: 37.55164 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.7
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1