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

• ChemBase编号: 586108
• 分子式: C23H30N4O4S
• 平均质量: 458.5737
• 单一同位素质量: 458.19877646
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nccs1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H30N4O4S/c1-30-14-3-11-27-22(29)26(16-18-4-6-19(31-2)7-5-18)21(28)23(27)8-12-25(13-9-23)17-20-24-10-15-32-20/h4-7,10,15H,3,8-9,11-14,16-17H2,1-2H3
• InChIKey: YZCPJKGDKTWJDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(4-methoxybenzyl)-1-(3-methoxypropyl)-8-(1,3-thiazol-2-ylmethyl)-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): -0.3864613
• LogD (pH = 7.4): 1.0865526
• Log P: 1.2883034
• 摩尔折射率: 122.4631 cm^3
• 极化性: 47.376404 Å^3
• 极化表面积: 75.21 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: 0
• Log P: 1.23
• LOG S: -2.22
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7