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

• ChemBase编号: 481025
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(C)C)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C(C)C)CCCc1cccnc1
• InChI: InChI=1S/C21H32N4O3/c1-17(2)23-12-8-21(9-13-23)19(26)24(20(27)25(21)14-15-28-3)11-5-7-18-6-4-10-22-16-18/h4,6,10,16-17H,5,7-9,11-15H2,1-3H3
• InChIKey: IUFSDWMMSABHSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-(propan-2-yl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-isopropyl-1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-isopropyl-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): -2.1370413
• LogD (pH = 7.4): -0.52054584
• Log P: 1.218523
• 摩尔折射率: 108.353 cm^3
• 极化性: 42.081127 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.51
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6