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

• ChemBase编号: 690007
• 分子式: C25H37ClN4O2
• 平均质量: 461.03988
• 单一同位素质量: 460.26050412
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1ccccc1)/Cl)CC2)CCC(C)C)CCN(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)C/C(=C/c1ccccc1)/Cl)CCN(C)C)C
• InChI: InChI=1S/C25H37ClN4O2/c1-20(2)10-13-30-24(32)29(17-16-27(3)4)23(31)25(30)11-14-28(15-12-25)19-22(26)18-21-8-6-5-7-9-21/h5-9,18,20H,10-17,19H2,1-4H3/b22-18-
• InChIKey: VJXOMWKQODYXJV-PYCFMQQDSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-3-[2-(dimethylamino)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-[2-(dimethylamino)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-[2-(dimethylamino)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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.226783
• LogD (pH = 7.4): 2.0581021
• Log P: 3.4527996
• 摩尔折射率: 132.4191 cm^3
• 极化性: 50.988197 Å^3
• 极化表面积: 47.1 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: 4.38
• LOG S: -3.71
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 7