3-[2-(dimethylamino)ethyl]-8-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 759004
• 分子式: C17H28N6O3
• 平均质量: 364.44262
• 单一同位素质量: 364.22228879
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCc1n(cnn1)C)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)CCc1nncn1C)C
• InChI: InChI=1S/C17H28N6O3/c1-20(2)10-11-23-12-17(26-16(23)25)6-8-22(9-7-17)15(24)5-4-14-19-18-13-21(14)3/h13H,4-12H2,1-3H3
• InChIKey: ZEUCCALYMBNOOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(dimethylamino)ethyl]-8-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.5018167
• LogD (pH = 7.4): -2.745813
• Log P: -1.6497829
• 摩尔折射率: 98.3609 cm^3
• 极化性: 37.059628 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.4
• LOG S: -2.83
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 6