8-[(3-hydroxyphenyl)methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 368961
• 分子式: C28H30N4O3
• 平均质量: 470.5628
• 单一同位素质量: 470.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)CCc1ccccc1)Cc1ncccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C28H30N4O3/c33-25-11-6-9-23(19-25)20-30-17-13-28(14-18-30)26(34)31(21-24-10-4-5-15-29-24)27(35)32(28)16-12-22-7-2-1-3-8-22/h1-11,15,19,33H,12-14,16-18,20-21H2
• InChIKey: PNIIYQHWBIMFFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-hydroxyphenyl)methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3-hydroxyphenyl)methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-hydroxybenzyl)-1-(2-phenylethyl)-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.453721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.60791117
• LogD (pH = 7.4): 2.3934257
• Log P: 3.0624378
• 摩尔折射率: 134.225 cm^3
• 极化性: 51.960014 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -5.16
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 7