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

• ChemBase编号: 663442
• 分子式: C25H32N4O4
• 平均质量: 452.54598
• 单一同位素质量: 452.24235552
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)O)CCCc1cccnc1
• InChI: InChI=1S/C25H32N4O4/c1-33-16-15-29-24(32)28(12-4-7-20-6-3-11-26-18-20)23(31)25(29)9-13-27(14-10-25)19-21-5-2-8-22(30)17-21/h2-3,5-6,8,11,17-18,30H,4,7,9-10,12-16,19H2,1H3
• InChIKey: IVACXEMGGODUMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.88

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 9.4537325
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8758109
• LogD (pH = 7.4): 0.983963
• Log P: 1.654058
• 摩尔折射率: 125.7791 cm^3
• 极化性: 48.59398 Å^3
• 极化表面积: 86.21 Å^2