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

• ChemBase编号: 442858
• 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)Cc1cnccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C28H30N4O3/c33-25-10-4-8-23(18-25)20-30-16-12-28(13-17-30)26(34)31(21-24-9-5-14-29-19-24)27(35)32(28)15-11-22-6-2-1-3-7-22/h1-10,14,18-19,33H,11-13,15-17,20-21H2
• InChIKey: NVQUQDCFXFQHTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.453729
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47179136
• LogD (pH = 7.4): 2.311172
• Log P: 2.980946
• 摩尔折射率: 134.7472 cm^3
• 极化性: 51.959145 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: -4.84
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 7