1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propan-1-one

• ChemBase编号: 532006
• 分子式: C19H25FN6O2
• 平均质量: 388.4392032
• 单一同位素质量: 388.20230229
• SMILES: c1(n(nnn1)CCC(=O)N1C(c2ccc(cc2)F)CCC1)CN1CCOCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H25FN6O2/c20-16-5-3-15(4-6-16)17-2-1-8-25(17)19(27)7-9-26-18(21-22-23-26)14-24-10-12-28-13-11-24/h3-6,17H,1-2,7-14H2
• InChIKey: HCVAOVIAJOWMKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.78527683
• LogD (pH = 7.4): 0.83622974
• Log P: 0.8369196
• 摩尔折射率: 114.9186 cm^3
• 极化性: 38.786747 Å^3
• 极化表面积: 76.38 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: 0.83
• LOG S: -1.22
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6