8-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 790087
• 分子式: C26H31ClN4O2
• 平均质量: 467.00294
• 单一同位素质量: 466.21355393
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1ccccc1)/Cl)CC2)CC(C)C)Cc1ncccc1
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCC2(CC1)N(CC(C)C)C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C26H31ClN4O2/c1-20(2)17-31-25(33)30(19-23-10-6-7-13-28-23)24(32)26(31)11-14-29(15-12-26)18-22(27)16-21-8-4-3-5-9-21/h3-10,13,16,20H,11-12,14-15,17-19H2,1-2H3/b22-16-
• InChIKey: HQSZUGIGHFOQAB-JWGURIENSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-1-isobutyl-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): 1.8529505
• LogD (pH = 7.4): 3.4074829
• Log P: 3.6558125
• 摩尔折射率: 131.6555 cm^3
• 极化性: 50.78896 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: 3.52
• LOG S: -5.0
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6