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

• ChemBase编号: 601417
• 分子式: C24H32N4O3S
• 平均质量: 456.60088
• 单一同位素质量: 456.2195119
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)CCc1ccc(cc1)OC)CC(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nccs1)CC(C)C
• InChI: InChI=1S/C24H32N4O3S/c1-18(2)16-27-22(29)24(9-13-26(14-10-24)17-21-25-11-15-32-21)28(23(27)30)12-8-19-4-6-20(31-3)7-5-19/h4-7,11,15,18H,8-10,12-14,16-17H2,1-3H3
• InChIKey: NOORAIGCNLSCJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-1-[2-(4-methoxyphenyl)ethyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1335189
• LogD (pH = 7.4): 2.6065328
• Log P: 2.8082836
• 摩尔折射率: 125.0534 cm^3
• 极化性: 48.498993 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.68
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6