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

• ChemBase编号: 762732
• 分子式: C30H32N4O2
• 平均质量: 480.60068
• 单一同位素质量: 480.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(C1)cccc3)CC2)CCc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C30H32N4O2/c35-28-30(14-18-32(19-15-30)27-20-24-10-4-5-11-25(24)21-27)34(17-13-23-8-2-1-3-9-23)29(36)33(28)22-26-12-6-7-16-31-26/h1-12,16,27H,13-15,17-22H2
• InChIKey: HLTWAYGVAHQGRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1H-inden-2-yl)-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,3-dihydro-1H-inden-2-yl)-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dihydro-1H-inden-2-yl)-1-(2-phenylethyl)-3-(2-pyridinylmethyl)-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): 0.60959977
• LogD (pH = 7.4): 2.0265133
• Log P: 3.9662817
• 摩尔折射率: 139.9789 cm^3
• 极化性: 54.16414 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -5.96
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6