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

• ChemBase编号: 751296
• 分子式: C24H30N4O4
• 平均质量: 438.5194
• 单一同位素质量: 438.22670546
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)O)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)O)Cc1ccccn1
• InChI: InChI=1S/C24H30N4O4/c1-32-16-4-13-28-23(31)27(18-20-5-2-3-12-25-20)22(30)24(28)10-14-26(15-11-24)17-19-6-8-21(29)9-7-19/h2-3,5-9,12,29H,4,10-11,13-18H2,1H3
• InChIKey: ZZMUUKHJUJLGNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-hydroxyphenyl)methyl]-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(4-hydroxyphenyl)methyl]-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(4-hydroxybenzyl)-1-(3-methoxypropyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6027901
• LogD (pH = 7.4): 0.164645
• Log P: 1.0384508
• 摩尔折射率: 120.7663 cm^3
• 极化性: 46.75431 Å^3
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.8
• LOG S: -3.55
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 7