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

• ChemBase编号: 691369
• 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)CCc1ccc(cc1)OC)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1nccs1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C23H30N4O4S/c1-30-15-14-26-21(28)23(8-12-25(13-9-23)17-20-24-10-16-32-20)27(22(26)29)11-7-18-3-5-19(31-2)6-4-18/h3-6,10,16H,7-9,11-15,17H2,1-2H3
• InChIKey: GHQTVKUHZHTLTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2-methoxyethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.1577598
• LogD (pH = 7.4): 1.3152541
• Log P: 1.5170048
• 摩尔折射率: 122.3527 cm^3
• 极化性: 47.37848 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: 1.46
• LOG S: -3.03
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7