N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butanamide

• ChemBase编号: 455135
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: N1(C(=O)CC(C1)NC(=O)CCCn1nnnc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1cccc2c1cccc2)CCCn1cnnn1
• InChI: InChI=1S/C20H22N6O2/c27-19(9-4-10-26-14-21-23-24-26)22-17-11-20(28)25(13-17)12-16-7-3-6-15-5-1-2-8-18(15)16/h1-3,5-8,14,17H,4,9-13H2,(H,22,27)
• InChIKey: DVJHPHKPGMAABT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.368098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7306998
• LogD (pH = 7.4): 0.73069996
• Log P: 0.73069996
• 摩尔折射率: 116.9561 cm^3
• 极化性: 40.746414 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.66
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7