3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-{1-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 417504
• 分子式: C24H33N5O4S
• 平均质量: 487.61492
• 单一同位素质量: 487.22532556
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)[C@H]2NC(=S)N[C@@H](C2)C)CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)[C@@H]1C[C@@H](C)NC(=S)N1
• InChI: InChI=1S/C24H33N5O4S/c1-15-14-19(26-22(34)25-15)20(30)28-11-9-17(10-12-28)24(2)21(31)29(23(32)27-24)13-8-16-4-6-18(33-3)7-5-16/h4-7,15,17,19H,8-14H2,1-3H3,(H,27,32)(H2,25,26,34)/t15-,19+,24?/m1/s1
• InChIKey: OPRKTIBWNIYFSN-MXZBBBRTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-{1-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-{1-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-(1-{[(4S*,6R*)-6-methyl-2-thioxohexahydro-4-pyrimidinyl]carbonyl}-4-piperidinyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.424434
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1796246
• LogD (pH = 7.4): 1.1795845
• Log P: 1.179625
• 摩尔折射率: 132.2008 cm^3
• 极化性: 51.32714 Å^3
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.28
• LOG S: -5.76
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 5