5-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione

• ChemBase编号: 375107
• 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]3C([C@H]2C3)(C)C)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)OC)C1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C29H41N3O4/c1-28(2)23-9-8-21(25(28)17-23)19-31-12-10-22(11-13-31)29(18-20-6-5-7-24(16-20)36-4)26(33)32(14-15-35-3)27(34)30-29/h5-8,16,22-23,25H,9-15,17-19H2,1-4H3,(H,30,34)/t23-,25-,29?/m0/s1
• InChIKey: BCWVXQUBZMLNQG-IQNIZXSXSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione
• 别名: 5-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-piperidinyl)-5-(3-methoxybenzyl)-3-(2-methoxyethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.386635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08298639
• LogD (pH = 7.4): 1.5323983
• Log P: 3.3967316
• 摩尔折射率: 141.0319 cm^3
• 极化性: 54.840195 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.85
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7