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

• ChemBase编号: 844774
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C18H23N3O4/c1-18(25)7-8-20(10-14(18)9-13-5-3-2-4-6-13)16(23)12-21-11-15(22)19-17(21)24/h2-6,14,25H,7-12H2,1H3,(H,19,22,24)/t14-,18+/m0/s1
• InChIKey: SGXYUAJIQNSLMV-KBXCAEBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.617742
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.45185184
• LogD (pH = 7.4): -0.45441172
• Log P: -0.45181912
• 摩尔折射率: 91.1179 cm^3
• 极化性: 35.26506 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.22
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4