1-{4-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 358069
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CC([C@](CC2)(O)COC)(C)C)cc1
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C19H25N3O5/c1-18(2)11-21(9-8-19(18,26)12-27-3)16(24)13-4-6-14(7-5-13)22-10-15(23)20-17(22)25/h4-7,26H,8-12H2,1-3H3,(H,20,23,25)/t19-/m1/s1
• InChIKey: KLNZRWGMQOUIPD-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{4-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• 别名: 1-(4-{[(4S*)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]carbonyl}phenyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.064479
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.10418284
• LogD (pH = 7.4): -0.113261856
• Log P: -0.10406559
• 摩尔折射率: 98.0089 cm^3
• 极化性: 37.601673 Å^3
• 极化表面积: 99.18 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: 5
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.73
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4