8-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 453752
• 分子式: C21H31N3O5
• 平均质量: 405.48794
• 单一同位素质量: 405.22637111
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCO)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)CCO)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H31N3O5/c1-28-15-3-10-24-20(27)23(16-17-4-6-18(29-2)7-5-17)19(26)21(24)8-11-22(12-9-21)13-14-25/h4-7,25H,3,8-16H2,1-2H3
• InChIKey: KBOKTYOMFZNIAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-hydroxyethyl)-3-(4-methoxybenzyl)-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.5932455
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7415428
• LogD (pH = 7.4): -0.99198586
• Log P: 0.141769
• 摩尔折射率: 109.6074 cm^3
• 极化性: 42.460102 Å^3
• 极化表面积: 82.55 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: 6
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.94
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 7