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

• ChemBase编号: 415664
• 分子式: C28H35N3O5
• 平均质量: 493.5946
• 单一同位素质量: 493.25767124
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1ccc(cc1)OC)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C/C=C/c1ccc(cc1)OC)Cc1cccc(c1)OC
• InChI: InChI=1S/C28H35N3O5/c1-34-19-18-31-27(33)30(21-23-6-4-8-25(20-23)36-3)26(32)28(31)13-16-29(17-14-28)15-5-7-22-9-11-24(35-2)12-10-22/h4-12,20H,13-19,21H2,1-3H3/b7-5+
• InChIKey: LVMSBXLLMIHVAP-FNORWQNLSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3-methoxybenzyl)-1-(2-methoxyethyl)-8-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.22840658
• LogD (pH = 7.4): 2.0000117
• Log P: 2.948629
• 摩尔折射率: 139.8441 cm^3
• 极化性: 53.74892 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.92
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 7