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

• ChemBase编号: 372428
• 分子式: C22H29N5O3S2
• 平均质量: 475.62736
• 单一同位素质量: 475.17118181
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2nc(sc2)C)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C22H29N5O3S2/c1-4-22(20(29)27(21(30)25-22)10-7-18-14(2)23-13-32-18)16-5-8-26(9-6-16)19(28)11-17-12-31-15(3)24-17/h12-13,16H,4-11H2,1-3H3,(H,25,30)
• InChIKey: FIRCNRAPMWERMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.991986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5910993
• LogD (pH = 7.4): 1.5926546
• Log P: 1.5927857
• 摩尔折射率: 122.5267 cm^3
• 极化性: 47.060604 Å^3
• 极化表面积: 95.5 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: 1
• Log P: 2.48
• LOG S: -5.55
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6