8-[(4-hydroxyphenyl)methyl]-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 555718
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)O)CCC(C)C)CCCc1ccncc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)O)CCCc1ccncc1)C
• InChI: InChI=1S/C27H36N4O3/c1-21(2)11-17-31-26(34)30(16-3-4-22-9-14-28-15-10-22)25(33)27(31)12-18-29(19-13-27)20-23-5-7-24(32)8-6-23/h5-10,14-15,21,32H,3-4,11-13,16-20H2,1-2H3
• InChIKey: HHMDBGAQPAUWJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-hydroxyphenyl)methyl]-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(4-hydroxyphenyl)methyl]-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(4-hydroxybenzyl)-1-(3-methylbutyl)-3-[3-(4-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.534438
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.54728585
• LogD (pH = 7.4): 2.412813
• Log P: 3.2881043
• 摩尔折射率: 133.1578 cm^3
• 极化性: 51.574547 Å^3
• 极化表面积: 76.98 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: 3.12
• LOG S: -5.21
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 8