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

• ChemBase编号: 626835
• 分子式: C28H35N3O2
• 平均质量: 445.5964
• 单一同位素质量: 445.27292738
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(C1)cccc3)CC2)CCc1ccccc1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)N(C2(C1=O)CCN(CC2)C1Cc2c(C1)cccc2)CCc1ccccc1)C
• InChI: InChI=1S/C28H35N3O2/c1-21(2)20-30-26(32)28(31(27(30)33)15-12-22-8-4-3-5-9-22)13-16-29(17-14-28)25-18-23-10-6-7-11-24(23)19-25/h3-11,21,25H,12-20H2,1-2H3
• InChIKey: VMORVIPTPRNCCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1H-inden-2-yl)-3-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,3-dihydro-1H-inden-2-yl)-3-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dihydro-1H-inden-2-yl)-3-isobutyl-1-(2-phenylethyl)-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): 1.2827146
• LogD (pH = 7.4): 2.6827636
• Log P: 4.6223125
• 摩尔折射率: 131.7896 cm^3
• 极化性: 50.997646 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.32
• LOG S: -5.64
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5