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

• ChemBase编号: 707418
• 分子式: C25H28ClN3O2
• 平均质量: 437.96172
• 单一同位素质量: 437.18700483
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1ccccc1)/Cl)CC2)C)CCc1ccccc1
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCC2(CC1)C(=O)N(C(=O)N2C)CCc1ccccc1
• InChI: InChI=1S/C25H28ClN3O2/c1-27-24(31)29(15-12-20-8-4-2-5-9-20)23(30)25(27)13-16-28(17-14-25)19-22(26)18-21-10-6-3-7-11-21/h2-11,18H,12-17,19H2,1H3/b22-18-
• InChIKey: VVIWHASQGINIEI-PYCFMQQDSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-methyl-3-(2-phenylethyl)-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-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-1-methyl-3-(2-phenylethyl)-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): 2.0288515
• LogD (pH = 7.4): 3.5783134
• Log P: 3.8363712
• 摩尔折射率: 125.3454 cm^3
• 极化性: 48.005314 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.89
• LOG S: -5.59
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6