1-{5-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one

• ChemBase编号: 499576
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2C[C@@H]([C@@](CC2)(O)C)CC(C)C)ccc1C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc(c(c1)N1CCNC1=O)C)C
• InChI: InChI=1S/C21H31N3O3/c1-14(2)11-17-13-23(9-7-21(17,4)27)19(25)16-6-5-15(3)18(12-16)24-10-8-22-20(24)26/h5-6,12,14,17,27H,7-11,13H2,1-4H3,(H,22,26)/t17-,21+/m0/s1
• InChIKey: OSYVMNPHFWSNFA-LAUBAEHRSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• IUPAC传统名: 1-{5-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• 别名: 1-(5-{[(3S*,4R*)-4-hydroxy-3-isobutyl-4-methylpiperidin-1-yl]carbonyl}-2-methylphenyl)imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.6530695
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8591577
• LogD (pH = 7.4): 1.8591579
• Log P: 1.8591579
• 摩尔折射率: 106.0838 cm^3
• 极化性: 40.36696 Å^3
• 极化表面积: 72.88 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: 3
• 质子供体: 2
• Log P: 1.26
• LOG S: -3.0
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4