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

• ChemBase编号: 336471
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CCc1ccc(cc1)O)C)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C(CCc1ccc(cc1)O)C)CCCc1cccnc1
• InChI: InChI=1S/C27H36N4O3/c1-3-31-26(34)30(17-5-7-23-6-4-16-28-20-23)25(33)27(31)14-18-29(19-15-27)21(2)8-9-22-10-12-24(32)13-11-22/h4,6,10-13,16,20-21,32H,3,5,7-9,14-15,17-19H2,1-2H3
• InChIKey: XXXZJKABALQTPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.368949
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.05681468
• LogD (pH = 7.4): 1.322361
• Log P: 3.1230936
• 摩尔折射率: 133.259 cm^3
• 极化性: 51.50075 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -5.55
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 8