3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 560763
• 分子式: C29H31N5O3
• 平均质量: 497.58814
• 单一同位素质量: 497.24268988
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(Oc2ncccn2)cc1)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)Oc1ncccn1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C29H31N5O3/c1-2-33-28(36)34(24-18-22-6-3-4-7-23(22)19-24)26(35)29(33)12-16-32(17-13-29)20-21-8-10-25(11-9-21)37-27-30-14-5-15-31-27/h3-11,14-15,24H,2,12-13,16-20H2,1H3
• InChIKey: KIGMALFFLWNKFL-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-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-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-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[4-(2-pyrimidinyloxy)benzyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.91762084
• LogD (pH = 7.4): 2.6835363
• Log P: 3.7017188
• 摩尔折射率: 140.8901 cm^3
• 极化性: 54.159626 Å^3
• 极化表面积: 78.87 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: 6
• 质子供体: 0
• Log P: 2.89
• LOG S: -5.12
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5