3-[2-(dimethylamino)ethyl]-5-(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-4-yl)-5-(3-methylbutyl)imidazolidine-2,4-dione

• ChemBase编号: 385689
• 分子式: C23H37N5O3S2
• 平均质量: 495.70158
• 单一同位素质量: 495.23378207
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)CSc2nc(cs2)C)CC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCN(CC1)C(=O)CSc1scc(n1)C)C
• InChI: InChI=1S/C23H37N5O3S2/c1-16(2)6-9-23(20(30)28(21(31)25-23)13-12-26(4)5)18-7-10-27(11-8-18)19(29)15-33-22-24-17(3)14-32-22/h14,16,18H,6-13,15H2,1-5H3,(H,25,31)
• InChIKey: RCSFMXMTOFAIEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-5-(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-4-yl)-5-(3-methylbutyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-5-(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-4-yl)-5-(3-methylbutyl)imidazolidine-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-(1-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-4-piperidinyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.463855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5781731
• LogD (pH = 7.4): 1.1690257
• Log P: 2.3156734
• 摩尔折射率: 132.914 cm^3
• 极化性: 51.672306 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -4.97
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 8