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

• ChemBase编号: 366531
• 分子式: C25H32N4O4
• 平均质量: 452.54598
• 单一同位素质量: 452.24235552
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(c(OC)ccc1)O)CC2)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1O)OC)CCCc1cccnc1
• InChI: InChI=1S/C25H32N4O4/c1-3-29-24(32)28(14-6-8-19-7-5-13-26-17-19)23(31)25(29)11-15-27(16-12-25)18-20-9-4-10-21(33-2)22(20)30/h4-5,7,9-10,13,17,30H,3,6,8,11-12,14-16,18H2,1-2H3
• InChIKey: OLUXAPVMGCYVAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.597234
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1675287
• LogD (pH = 7.4): 0.51423395
• Log P: 1.5193061
• 摩尔折射率: 125.9474 cm^3
• 极化性: 48.5793 Å^3
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -4.14
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 6