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

• ChemBase编号: 409055
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1ccccc1)/Cl)CC2)CC)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C/C(=C/c1ccccc1)/Cl)C
• InChI: InChI=1S/C19H24ClN3O2/c1-3-23-18(25)21(2)17(24)19(23)9-11-22(12-10-19)14-16(20)13-15-7-5-4-6-8-15/h4-8,13H,3,9-12,14H2,1-2H3/b16-13-
• InChIKey: AYXCSKNJWFZKJN-SSZFMOIBSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-ethyl-3-methyl-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-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-1-ethyl-3-methyl-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): 0.39426646
• LogD (pH = 7.4): 1.9319346
• Log P: 2.180045
• 摩尔折射率: 100.7264 cm^3
• 极化性: 38.420845 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.49
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3