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

• ChemBase编号: 440017
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C)CCCc1cccnc1
• InChI: InChI=1S/C19H28N4O3/c1-21-11-7-19(8-12-21)17(24)22(18(25)23(19)13-14-26-2)10-4-6-16-5-3-9-20-15-16/h3,5,9,15H,4,6-8,10-14H2,1-2H3
• InChIKey: GWLCQXSPJRLGDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-methyl-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-8-methyl-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-8-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): -2.6427503
• LogD (pH = 7.4): -0.8344501
• Log P: 0.44514
• 摩尔折射率: 99.1856 cm^3
• 极化性: 38.40574 Å^3
• 极化表面积: 65.98 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: 0
• Log P: 0.12
• LOG S: -1.76
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6