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

• ChemBase编号: 747831
• 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)Cc1ccc(cc1)O)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)O)CCCc1cccnc1
• InChI: InChI=1S/C24H30N4O3/c1-2-28-23(31)27(14-4-6-19-5-3-13-25-17-19)22(30)24(28)11-15-26(16-12-24)18-20-7-9-21(29)10-8-20/h3,5,7-10,13,17,29H,2,4,6,11-12,14-16,18H2,1H3
• InChIKey: WFHBZZKNPKWXPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[(4-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-[(4-hydroxyphenyl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-(4-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: 9.534435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6825795
• LogD (pH = 7.4): 1.159115
• Log P: 2.0340044
• 摩尔折射率: 119.4842 cm^3
• 极化性: 46.05193 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