methyl 2-[1-(2-methoxyethyl)-2,4-dioxo-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl]acetate

• ChemBase编号: 431497
• 分子式: C23H28N4O5S
• 平均质量: 472.55722
• 单一同位素质量: 472.17804102
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sc(nc1)c1ccccc1)CC2)CCOC)CC(=O)OC
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnc(s1)c1ccccc1)CC(=O)OC
• InChI: InChI=1S/C23H28N4O5S/c1-31-13-12-27-22(30)26(16-19(28)32-2)21(29)23(27)8-10-25(11-9-23)15-18-14-24-20(33-18)17-6-4-3-5-7-17/h3-7,14H,8-13,15-16H2,1-2H3
• InChIKey: CZHUYKZNKVMHNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-(2-methoxyethyl)-2,4-dioxo-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC传统名: methyl 2-[1-(2-methoxyethyl)-2,4-dioxo-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl {1-(2-methoxyethyl)-2,4-dioxo-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]dec-3-yl}acetate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4391099
• LogD (pH = 7.4): 0.32368314
• Log P: 1.3694624
• 摩尔折射率: 132.9343 cm^3
• 极化性: 48.163807 Å^3
• 极化表面积: 92.28 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: 7
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.02
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 7