1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 369096
• 分子式: C27H30N4O3S
• 平均质量: 490.6171
• 单一同位素质量: 490.20386184
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc(cs1)c1ccccc1)CC2)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1scc(n1)c1ccccc1)C
• InChI: InChI=1S/C27H30N4O3S/c1-29-25(32)27(31(26(29)33)15-12-20-8-10-22(34-2)11-9-20)13-16-30(17-14-27)18-24-28-23(19-35-24)21-6-4-3-5-7-21/h3-11,19H,12-18H2,1-2H3
• InChIKey: GSVQZRYZDZTKAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-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): 1.4364779
• LogD (pH = 7.4): 3.135511
• Log P: 3.5970562
• 摩尔折射率: 136.0734 cm^3
• 极化性: 53.902695 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.29
• LOG S: -5.04
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6