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

• ChemBase编号: 861273
• 分子式: C24H26ClN3O2
• 平均质量: 423.93514
• 单一同位素质量: 423.17135477
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1ccccc1)/Cl)CC2)C)Cc1ccccc1
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCC2(CC1)C(=O)N(C(=O)N2C)Cc1ccccc1
• InChI: InChI=1S/C24H26ClN3O2/c1-26-23(30)28(17-20-10-6-3-7-11-20)22(29)24(26)12-14-27(15-13-24)18-21(25)16-19-8-4-2-5-9-19/h2-11,16H,12-15,17-18H2,1H3/b21-16-
• InChIKey: XNRJKCSSHVVSRY-PGMHBOJBSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-8-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-8-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-8-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-1-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): 1.7401904
• LogD (pH = 7.4): 3.289652
• Log P: 3.54771
• 摩尔折射率: 120.5904 cm^3
• 极化性: 46.161568 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.98
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5