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

• ChemBase编号: 488893
• 分子式: C23H32ClN3O2
• 平均质量: 417.97208
• 单一同位素质量: 417.21830496
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1ccccc1)/Cl)CC2)CCC(C)C)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)C/C(=C/c1ccccc1)/Cl)CCC(C)C
• InChI: InChI=1S/C23H32ClN3O2/c1-4-26-21(28)23(27(22(26)29)13-10-18(2)3)11-14-25(15-12-23)17-20(24)16-19-8-6-5-7-9-19/h5-9,16,18H,4,10-15,17H2,1-3H3/b20-16-
• InChIKey: LVYCKPPFHABSMV-SILNSSARSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.005185
• LogD (pH = 7.4): 3.5428526
• Log P: 3.790963
• 摩尔折射率: 119.1486 cm^3
• 极化性: 45.778843 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 4.31
• LOG S: -4.65
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5