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

• ChemBase编号: 507835
• 分子式: C28H34ClN3O3
• 平均质量: 496.04086
• 单一同位素质量: 495.22886964
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1ccccc1)/Cl)CC2)CC(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)C/C(=C/c1ccccc1)/Cl)CC(C)C
• InChI: InChI=1S/C28H34ClN3O3/c1-21(2)18-32-27(34)31(19-23-9-11-25(35-3)12-10-23)26(33)28(32)13-15-30(16-14-28)20-24(29)17-22-7-5-4-6-8-22/h4-12,17,21H,13-16,18-20H2,1-3H3/b24-17-
• InChIKey: LCOZNTDCQHNNFC-ULJHMMPZSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-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-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-1-isobutyl-3-(4-methoxybenzyl)-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): 2.848564
• LogD (pH = 7.4): 4.386232
• Log P: 4.6343417
• 摩尔折射率: 140.7978 cm^3
• 极化性: 54.204163 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.94
• LOG S: -5.28
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6