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

• ChemBase编号: 329997
• 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)Cc1ccc(cc1)O)CCc1ccccc1)Cc1ncccc1
• Canonical SMILES: Oc1ccc(cc1)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C28H30N4O3/c33-25-11-9-23(10-12-25)20-30-18-14-28(15-19-30)26(34)31(21-24-8-4-5-16-29-24)27(35)32(28)17-13-22-6-2-1-3-7-22/h1-12,16,33H,13-15,17-21H2
• InChIKey: JQOQUJVQDNUJMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-hydroxyphenyl)methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(4-hydroxyphenyl)methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(4-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: 9.534426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3973601
• LogD (pH = 7.4): 2.1647952
• Log P: 3.038601
• 摩尔折射率: 134.225 cm^3
• 极化性: 51.959984 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