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

• ChemBase编号: 525163
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCOCC1)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C1CCOCC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H31N3O3/c1-2-25-22(28)26(20-15-17-5-3-4-6-18(17)16-20)21(27)23(25)9-11-24(12-10-23)19-7-13-29-14-8-19/h3-6,19-20H,2,7-16H2,1H3
• InChIKey: SVZCHMWDDRESBW-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-(oxan-4-yl)-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-(oxan-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-(tetrahydro-2H-pyran-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6947777
• LogD (pH = 7.4): -0.38755444
• Log P: 1.6828688
• 摩尔折射率: 111.9019 cm^3
• 极化性: 43.35611 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -3.57
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2