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

• ChemBase编号: 842984
• 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)Cc1cc(O)ccc1)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)O)Cc1ccccn1
• InChI: InChI=1S/C24H30N4O4/c1-32-15-5-12-28-23(31)27(18-20-7-2-3-11-25-20)22(30)24(28)9-13-26(14-10-24)17-19-6-4-8-21(29)16-19/h2-4,6-8,11,16,29H,5,9-10,12-15,17-18H2,1H3
• InChIKey: YFJMGEGNDXJECV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-hydroxyphenyl)methyl]-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3-hydroxyphenyl)methyl]-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-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: 9.453721
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3922391
• LogD (pH = 7.4): 0.3932754
• Log P: 1.0622876
• 摩尔折射率: 120.7663 cm^3
• 极化性: 46.75434 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