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

• ChemBase编号: 619172
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: C(=O)(N1CCC2(OC(=O)NC2)CC1)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)C(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C18H22N2O3/c21-16(11-14-6-5-13-3-1-2-4-15(13)14)20-9-7-18(8-10-20)12-19-17(22)23-18/h1-4,14H,5-12H2,(H,19,22)
• InChIKey: IGOGADFROHKSKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.953988
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4342458
• LogD (pH = 7.4): 1.4342451
• Log P: 1.4342462
• 摩尔折射率: 85.7396 cm^3
• 极化性: 33.284435 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.88
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2