1-ethyl-8-[(6-methylpyridin-2-yl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 406890
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1nc(ccc1)C)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(n1)C)CCCc1cccnc1
• InChI: InChI=1S/C24H31N5O2/c1-3-29-23(31)28(14-6-9-20-8-5-13-25-17-20)22(30)24(29)11-15-27(16-12-24)18-21-10-4-7-19(2)26-21/h4-5,7-8,10,13,17H,3,6,9,11-12,14-16,18H2,1-2H3
• InChIKey: HGUYISWTHFMGNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[(6-methylpyridin-2-yl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-[(6-methylpyridin-2-yl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[(6-methyl-2-pyridinyl)methyl]-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5661316
• LogD (pH = 7.4): 1.1825845
• Log P: 1.5685662
• 摩尔折射率: 119.4157 cm^3
• 极化性: 46.313427 Å^3
• 极化表面积: 69.64 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: 0
• Log P: 1.34
• LOG S: -3.76
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6