8-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 493885
• 分子式: C31H34N4O2
• 平均质量: 494.62726
• 单一同位素质量: 494.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1ccccc1)/C)CC2)CCc1ccccc1)Cc1cnccc1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCC2(CC1)C(=O)N(C(=O)N2CCc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C31H34N4O2/c1-25(21-27-11-6-3-7-12-27)23-33-19-15-31(16-20-33)29(36)34(24-28-13-8-17-32-22-28)30(37)35(31)18-14-26-9-4-2-5-10-26/h2-13,17,21-22H,14-16,18-20,23-24H2,1H3/b25-21+
• InChIKey: XRDBCYJMMVHOCD-NJNXFGOHSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-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): 1.276212
• LogD (pH = 7.4): 3.0617213
• Log P: 4.34977
• 摩尔折射率: 147.3669 cm^3
• 极化性: 56.735836 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: 4.18
• LOG S: -5.64
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8