1-{4-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 631389
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2C[C@H]([C@](C3CC3)(CC2)O)C)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C19H23N3O4/c1-12-10-21(9-8-19(12,26)14-4-5-14)17(24)13-2-6-15(7-3-13)22-11-16(23)20-18(22)25/h2-3,6-7,12,14,26H,4-5,8-11H2,1H3,(H,20,23,25)/t12-,19+/m1/s1
• InChIKey: SFTYRGRNOPIQPS-BLVKFPJESA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{4-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• 别名: 1-(4-{[(3R*,4R*)-4-cyclopropyl-4-hydroxy-3-methyl-1-piperidinyl]carbonyl}phenyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.06449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23101841
• LogD (pH = 7.4): 0.2219396
• Log P: 0.2311356
• 摩尔折射率: 94.5645 cm^3
• 极化性: 36.1565 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.22
• LOG S: -2.93
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3