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

• ChemBase编号: 378825
• 分子式: C27H32ClN3O4
• 平均质量: 498.01368
• 单一同位素质量: 497.2081342
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1ccccc1)/Cl)CC2)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C/C(=C/c1ccccc1)/Cl)Cc1cccc(c1)OC
• InChI: InChI=1S/C27H32ClN3O4/c1-34-16-15-31-26(33)30(19-22-9-6-10-24(18-22)35-2)25(32)27(31)11-13-29(14-12-27)20-23(28)17-21-7-4-3-5-8-21/h3-10,17-18H,11-16,19-20H2,1-2H3/b23-17-
• InChIKey: ZCGKJHRHUFXRCS-QJOMJCCJSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)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-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-3-(3-methoxybenzyl)-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5572863
• LogD (pH = 7.4): 3.0949535
• Log P: 3.343063
• 摩尔折射率: 138.0971 cm^3
• 极化性: 53.06476 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.59
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7