3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 860532
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H25N3O2/c1-3-21-18(24)22(16-12-14-6-4-5-7-15(14)13-16)17(23)19(21)8-10-20(2)11-9-19/h4-7,16H,3,8-13H2,1-2H3
• InChIKey: MBVRNJSTMNDVHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.273753
• LogD (pH = 7.4): 0.44342273
• Log P: 1.7216828
• 摩尔折射率: 93.4264 cm^3
• 极化性: 36.022125 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.29
• LOG S: -3.07
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1