5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 663332
• 分子式: C28H38FN3O3
• 平均质量: 483.6180232
• 单一同位素质量: 483.28972031
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(CC2=CC[C@@H](C(=C)C)CC2)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C28H38FN3O3/c1-20(2)23-9-7-21(8-10-23)19-31-13-11-24(12-14-31)28(18-22-5-4-6-25(29)17-22)26(33)32(15-16-35-3)27(34)30-28/h4-7,17,23-24H,1,8-16,18-19H2,2-3H3,(H,30,34)/t23-,28?/m1/s1
• InChIKey: ZDXCZSWNIQZRSN-YFIOFSHDSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-(3-fluorobenzyl)-5-(1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-4-piperidinyl)-3-(2-methoxyethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.020056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9433984
• LogD (pH = 7.4): 2.5618558
• Log P: 4.115256
• 摩尔折射率: 136.5431 cm^3
• 极化性: 52.465633 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.78
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8