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

• ChemBase编号: 602434
• 分子式: C28H33N3O2
• 平均质量: 443.58052
• 单一同位素质量: 443.25727731
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(CC1)cccc3)CC2)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C1CCc2c(C1)cccc2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H33N3O2/c1-2-30-27(33)31(25-18-22-9-5-6-10-23(22)19-25)26(32)28(30)13-15-29(16-14-28)24-12-11-20-7-3-4-8-21(20)17-24/h3-10,24-25H,2,11-19H2,1H3
• InChIKey: OCWATDLTIGFXOW-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-(1,2,3,4-tetrahydronaphthalen-2-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-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-(1,2,3,4-tetrahydro-2-naphthalenyl)-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): 0.88735306
• LogD (pH = 7.4): 2.1517715
• Log P: 4.2790413
• 摩尔折射率: 130.3748 cm^3
• 极化性: 50.263035 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 3.74
• LOG S: -6.24
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2