3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]-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: 489175
• 分子式: C29H41N3O4
• 平均质量: 495.65354
• 单一同位素质量: 495.30970681
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(CC2=CC[C@@H](C(=C)C)CC2)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)OC)C1CCN(CC1)CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C29H41N3O4/c1-21(2)24-10-8-22(9-11-24)20-31-14-12-25(13-15-31)29(19-23-6-5-7-26(18-23)36-4)27(33)32(16-17-35-3)28(34)30-29/h5-8,18,24-25H,1,9-17,19-20H2,2-4H3,(H,30,34)/t24-,29?/m1/s1
• InChIKey: USNGAUHBMCZJBM-OEXUWWALSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]-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: 3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]-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-(1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-4-piperidinyl)-5-(3-methoxybenzyl)-3-(2-methoxyethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.51427
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.63975936
• LogD (pH = 7.4): 2.2556608
• Log P: 3.8148828
• 摩尔折射率: 142.7899 cm^3
• 极化性: 55.326195 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.64
• LOG S: -5.29
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8