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

• ChemBase编号: 729009
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)C)CCCc1ccncc1
• Canonical SMILES: Oc1cccc(c1)CN1CCC2(CC1)C(=O)N(C(=O)N2C)CCCc1ccncc1
• InChI: InChI=1S/C23H28N4O3/c1-25-22(30)27(13-3-5-18-7-11-24-12-8-18)21(29)23(25)9-14-26(15-10-23)17-19-4-2-6-20(28)16-19/h2,4,6-8,11-12,16,28H,3,5,9-10,13-15,17H2,1H3
• InChIKey: NAIWNHKQOTWCDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.457471
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.88959646
• LogD (pH = 7.4): 0.99319357
• Log P: 1.6942003
• 摩尔折射率: 114.7356 cm^3
• 极化性: 44.211792 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -4.08
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 6