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

• ChemBase编号: 683197
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)O)CCCc1cccnc1
• InChI: InChI=1S/C24H30N4O3/c1-2-28-23(31)27(13-5-8-19-7-4-12-25-17-19)22(30)24(28)10-14-26(15-11-24)18-20-6-3-9-21(29)16-20/h3-4,6-7,9,12,16-17,29H,2,5,8,10-11,13-15,18H2,1H3
• InChIKey: PRHHYTXGJNQJHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4537325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4720285
• LogD (pH = 7.4): 1.3877454
• Log P: 2.0578413
• 摩尔折射率: 119.4842 cm^3
• 极化性: 46.051964 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: 1.67
• LOG S: -4.26
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 6