3-{2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 695418
• 分子式: C15H19N3O4S
• 平均质量: 337.39406
• 单一同位素质量: 337.1096271
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O=C(N1CC[C@H]([C@@H](C1)O)c1sccc1C)CN1C(=O)CNC1=O
• InChI: InChI=1S/C15H19N3O4S/c1-9-3-5-23-14(9)10-2-4-17(7-11(10)19)13(21)8-18-12(20)6-16-15(18)22/h3,5,10-11,19H,2,4,6-8H2,1H3,(H,16,22)/t10-,11-/m1/s1
• InChIKey: CRKMMOQCDJUFOM-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[(3S*,4R*)-3-hydroxy-4-(3-methyl-2-thienyl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: -1.54
• LOG S: -1.66
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4

JChem

• LogD (pH = 5.5): -0.4076096
• LogD (pH = 7.4): -0.40761903
• Log P: -0.4076095
• 摩尔折射率: 83.6994 cm^3
• 极化性: 32.096443 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.053321
• 质子受体: 4
• 质子供体: 2