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

• ChemBase编号: 369430
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)C)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CC(C)C)CCCc1cccnc1
• InChI: InChI=1S/C22H34N4O3/c1-18(2)17-24-12-8-22(9-13-24)20(27)25(21(28)26(22)14-15-29-3)11-5-7-19-6-4-10-23-16-19/h4,6,10,16,18H,5,7-9,11-15,17H2,1-3H3
• InChIKey: IDEYLEQNTFOVDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-8-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-isobutyl-1-(2-methoxyethyl)-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): -1.789726
• LogD (pH = 7.4): -0.41835806
• Log P: 1.6894431
• 摩尔折射率: 112.9298 cm^3
• 极化性: 43.91985 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.91
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7