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

• ChemBase编号: 361564
• 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)CCC(c1ccccc1)C)CCc1ccccc1)Cc1ncccc1
• Canonical SMILES: CC(c1ccccc1)CCN1CCC2(CC1)C(=O)N(C(=O)N2CCc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C31H36N4O2/c1-25(27-12-6-3-7-13-27)15-20-33-22-17-31(18-23-33)29(36)34(24-28-14-8-9-19-32-28)30(37)35(31)21-16-26-10-4-2-5-11-26/h2-14,19,25H,15-18,20-24H2,1H3
• InChIKey: VGAYLJHXXDOUTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-phenylbutyl)-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(3-phenylbutyl)-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-phenylbutyl)-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): 1.1857462
• LogD (pH = 7.4): 2.454755
• Log P: 4.598214
• 摩尔折射率: 146.1487 cm^3
• 极化性: 56.821922 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.28
• LOG S: -6.0
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 9