1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 692511
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1nn(c(n1)C)CCC(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)CCn1nnnc1C)OC
• InChI: InChI=1S/C17H23N5O3/c1-12-18-19-20-22(12)9-7-17(23)21-8-6-13(11-21)15-10-14(24-2)4-5-16(15)25-3/h4-5,10,13H,6-9,11H2,1-3H3
• InChIKey: UYCYEXFWUIVADZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 1-{3-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-3-oxopropyl}-5-methyl-1H-tetrazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4204131
• LogD (pH = 7.4): 0.42041373
• Log P: 0.42041373
• 摩尔折射率: 105.4089 cm^3
• 极化性: 35.2042 Å^3
• 极化表面积: 82.37 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: 0.87
• LOG S: -2.46
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 6