8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 735624
• 分子式: C29H35N3O3
• 平均质量: 473.6065
• 单一同位素质量: 473.267842
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCC2)cc1)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)CCO2)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C29H35N3O3/c1-20(2)18-31-28(34)32(25-16-22-5-3-4-6-23(22)17-25)27(33)29(31)10-12-30(13-11-29)19-21-7-8-26-24(15-21)9-14-35-26/h3-8,15,20,25H,9-14,16-19H2,1-2H3
• InChIKey: ZAWQBNUGJIIWCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-isobutyl-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): 1.3176199
• LogD (pH = 7.4): 3.063807
• Log P: 4.2158685
• 摩尔折射率: 136.8074 cm^3
• 极化性: 52.84894 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.23
• LOG S: -5.59
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4