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

• ChemBase编号: 572059
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)C)Cc1cnccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCC2(CC1)N(C)C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C21H24N4O3/c1-23-20(28)25(15-17-5-3-9-22-13-17)19(27)21(23)7-10-24(11-8-21)14-16-4-2-6-18(26)12-16/h2-6,9,12-13,26H,7-8,10-11,14-15H2,1H3
• InChIKey: QHLWNUAFACGRHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.457464
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5778583
• LogD (pH = 7.4): 0.2607059
• Log P: 0.9609892
• 摩尔折射率: 105.3796 cm^3
• 极化性: 40.531425 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -3.1
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 4