1-{4-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 572088
• 分子式: C20H21N3O4S
• 平均质量: 399.46344
• 单一同位素质量: 399.12527717
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2C[C@H]([C@H](c3c(ccs3)C)CC2)O)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C20H21N3O4S/c1-12-7-9-28-18(12)15-6-8-22(10-16(15)24)19(26)13-2-4-14(5-3-13)23-11-17(25)21-20(23)27/h2-5,7,9,15-16,24H,6,8,10-11H2,1H3,(H,21,25,27)/t15-,16-/m1/s1
• InChIKey: WXENOGBVPOIIJB-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{4-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• 别名: 1-(4-{[(3S*,4R*)-3-hydroxy-4-(3-methyl-2-thienyl)piperidin-1-yl]carbonyl}phenyl)imidazolidine-2,4-dione

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): 1.4298314
• LogD (pH = 7.4): 1.4207525
• Log P: 1.4299486
• 摩尔折射率: 104.6486 cm^3
• 极化性: 39.54551 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: 1.08
• LOG S: -3.04
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3