3-{2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 423514
• 分子式: C14H23N3O5
• 平均质量: 313.34952
• 单一同位素质量: 313.16377085
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C14H23N3O5/c1-10-8-16(5-3-14(10,21)4-6-22-2)12(19)9-17-11(18)7-15-13(17)20/h10,21H,3-9H2,1-2H3,(H,15,20)/t10-,14-/m1/s1
• InChIKey: STGZJEIILRCTCR-QMTHXVAHSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-1-piperidinyl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 12.117118
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3740156
• LogD (pH = 7.4): -2.3740237
• Log P: -2.3740156
• 摩尔折射率: 77.5822 cm^3
• 极化性: 30.1549 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.66
• LOG S: -1.38
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5