1-(2-phenylethyl)-8-{[4-(propan-2-yl)phenyl]methyl}-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 471874
• 分子式: C31H36N4O2
• 平均质量: 496.64314
• 单一同位素质量: 496.28382641
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)C(C)C)CCc1ccccc1)Cc1cnccc1
• Canonical SMILES: CC(c1ccc(cc1)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1cccnc1)C
• InChI: InChI=1S/C31H36N4O2/c1-24(2)28-12-10-26(11-13-28)22-33-19-15-31(16-20-33)29(36)34(23-27-9-6-17-32-21-27)30(37)35(31)18-14-25-7-4-3-5-8-25/h3-13,17,21,24H,14-16,18-20,22-23H2,1-2H3
• InChIKey: ACLSRAWDHVQRBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-8-{[4-(propan-2-yl)phenyl]methyl}-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(4-isopropylphenyl)methyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(4-isopropylbenzyl)-1-(2-phenylethyl)-3-(3-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): 1.6045662
• LogD (pH = 7.4): 3.3622828
• Log P: 4.7415023
• 摩尔折射率: 146.9571 cm^3
• 极化性: 56.816288 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.62
• LOG S: -5.96
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7