8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 851074
• 分子式: C25H31ClN4O3
• 平均质量: 470.99164
• 单一同位素质量: 470.20846855
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(ccc(c1)Cl)O)CC2)CCC(C)C)Cc1cnccc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc(Cl)ccc1O)Cc1cccnc1)C
• InChI: InChI=1S/C25H31ClN4O3/c1-18(2)7-11-30-24(33)29(16-19-4-3-10-27-15-19)23(32)25(30)8-12-28(13-9-25)17-20-14-21(26)5-6-22(20)31/h3-6,10,14-15,18,31H,7-9,11-13,16-17H2,1-2H3
• InChIKey: RJIPVIUJPAUBMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(5-chloro-2-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: 7.707397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4632063
• LogD (pH = 7.4): 2.1493068
• Log P: 2.4291935
• 摩尔折射率: 128.6066 cm^3
• 极化性: 49.763077 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: 3.38
• LOG S: -5.06
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 6