9-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 342820
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CC1c3c(CC1)cccc3)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C)CC1CCc2c1cccc2
• InChI: InChI=1S/C21H28N2O2/c1-22-15-21(9-8-19(22)24)10-12-23(13-11-21)20(25)14-17-7-6-16-4-2-3-5-18(16)17/h2-5,17H,6-15H2,1H3
• InChIKey: AHFQISRKDDISIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,3-dihydro-1H-inden-1-ylacetyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9172298
• LogD (pH = 7.4): 1.9172302
• Log P: 1.9172302
• 摩尔折射率: 98.5319 cm^3
• 极化性: 38.101917 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.92
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2