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

• ChemBase编号: 667972
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)CCC(C)C)Cc1cnccc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)O)Cc1cccnc1)C
• InChI: InChI=1S/C25H32N4O3/c1-19(2)8-12-29-24(32)28(18-21-6-4-11-26-16-21)23(31)25(29)9-13-27(14-10-25)17-20-5-3-7-22(30)15-20/h3-7,11,15-16,19,30H,8-10,12-14,17-18H2,1-2H3
• InChIKey: YROWOMQFBWJVBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.453729
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.069575034
• LogD (pH = 7.4): 1.9089557
• Log P: 2.5787299
• 摩尔折射率: 123.8018 cm^3
• 极化性: 47.890312 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.12
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 6