N-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 465237
• 分子式: C18H22ClN7O2
• 平均质量: 403.86598
• 单一同位素质量: 403.15235066
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NC1CC(=O)N(C1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NC1CC(=O)N(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H22ClN7O2/c19-13-3-5-15(6-4-13)25-10-14(9-18(25)28)20-17(27)12-26-16(21-22-23-26)11-24-7-1-2-8-24/h3-6,14H,1-2,7-12H2,(H,20,27)
• InChIKey: YJASLZRZSUKMAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.172113
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7226407
• LogD (pH = 7.4): 0.13733049
• Log P: 0.17343996
• 摩尔折射率: 116.432 cm^3
• 极化性: 39.67675 Å^3
• 极化表面积: 96.25 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: 1
• Log P: 0.71
• LOG S: -2.75
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 6