1-(2-{2-[2-(2-methoxyethyl)-2H-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}-2-oxoethyl)-4,4-dimethylpyrrolidin-2-one

• ChemBase编号: 779352
• 分子式: C16H26N6O4
• 平均质量: 366.41544
• 单一同位素质量: 366.20155334
• SMILES: c1(nn(nn1)CCOC)C1CN(C(=O)CN2C(=O)CC(C2)(C)C)CCO1
• Canonical SMILES: COCCn1nnc(n1)C1OCCN(C1)C(=O)CN1CC(CC1=O)(C)C
• InChI: InChI=1S/C16H26N6O4/c1-16(2)8-13(23)21(11-16)10-14(24)20-4-7-26-12(9-20)15-17-19-22(18-15)5-6-25-3/h12H,4-11H2,1-3H3
• InChIKey: HVTSPWITXUPYTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-[2-(2-methoxyethyl)-2H-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}-2-oxoethyl)-4,4-dimethylpyrrolidin-2-one
• IUPAC传统名: 1-(2-{2-[2-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}-2-oxoethyl)-4,4-dimethylpyrrolidin-2-one
• 别名: 1-(2-{2-[2-(2-methoxyethyl)-2H-tetrazol-5-yl]morpholin-4-yl}-2-oxoethyl)-4,4-dimethylpyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.424625
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.48909715
• LogD (pH = 7.4): -0.4890971
• Log P: -0.4890971
• 摩尔折射率: 104.8782 cm^3
• 极化性: 35.435402 Å^3
• 极化表面积: 102.68 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: 7
• 质子供体: 0
• Log P: -0.55
• LOG S: -2.71
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 6