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

• ChemBase编号: 322259
• 分子式: C28H38N4O4
• 平均质量: 494.62572
• 单一同位素质量: 494.28930572
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c(cc1)O)OC)CCC(C)C)CCCc1ccncc1
• Canonical SMILES: COc1cc(ccc1O)CN1CCC2(CC1)N(CCC(C)C)C(=O)N(C2=O)CCCc1ccncc1
• InChI: InChI=1S/C28H38N4O4/c1-21(2)10-16-32-27(35)31(15-4-5-22-8-13-29-14-9-22)26(34)28(32)11-17-30(18-12-28)20-23-6-7-24(33)25(19-23)36-3/h6-9,13-14,19,21,33H,4-5,10-12,15-18,20H2,1-3H3
• InChIKey: KPMCRQCJEYFOEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-hydroxy-3-methoxyphenyl)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-hydroxy-3-methoxyphenyl)methyl]-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(4-hydroxy-3-methoxybenzyl)-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: 9.93826
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6045866
• LogD (pH = 7.4): 2.4922957
• Log P: 3.2524984
• 摩尔折射率: 139.621 cm^3
• 极化性: 54.09704 Å^3
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.97
• LOG S: -5.3
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 8