3-benzyl-1-(2-phenylethyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 618796
• 分子式: C28H30N4O2
• 平均质量: 454.5634
• 单一同位素质量: 454.23687622
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cnccc1)CCc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)Cc1cccnc1
• InChI: InChI=1S/C28H30N4O2/c33-26-28(14-18-30(19-15-28)21-25-12-7-16-29-20-25)32(17-13-23-8-3-1-4-9-23)27(34)31(26)22-24-10-5-2-6-11-24/h1-12,16,20H,13-15,17-19,21-22H2
• InChIKey: ZILKENQOCFVNHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-1-(2-phenylethyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-1-(2-phenylethyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-1-(2-phenylethyl)-8-(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): 0.8691827
• LogD (pH = 7.4): 2.6436927
• Log P: 3.496493
• 摩尔折射率: 132.7663 cm^3
• 极化性: 51.36416 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.55
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7