8-[(3-chloro-4-hydroxyphenyl)methyl]-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 344627
• 分子式: C25H30ClN3O5
• 平均质量: 487.9758
• 单一同位素质量: 487.18739876
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c(cc1)O)Cl)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(c(c1)Cl)O)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H30ClN3O5/c1-33-13-12-29-24(32)28(17-18-4-3-5-20(14-18)34-2)23(31)25(29)8-10-27(11-9-25)16-19-6-7-22(30)21(26)15-19/h3-7,14-15,30H,8-13,16-17H2,1-2H3
• InChIKey: NVRNKDBMKKTDQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.186957
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5406925
• LogD (pH = 7.4): 2.151438
• Log P: 2.255803
• 摩尔折射率: 129.848 cm^3
• 极化性: 50.242832 Å^3
• 极化表面积: 82.55 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: 6
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.07
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 6