2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)acetamide

• ChemBase编号: 602486
• 分子式: C18H31N7O2
• 平均质量: 377.48444
• 单一同位素质量: 377.25392327
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N(C(C)C)CC1CCC(=O)N1
• InChI: InChI=1S/C18H31N7O2/c1-13(2)24(10-15-4-5-17(26)19-15)18(27)12-25-16(20-21-22-25)11-23-8-6-14(3)7-9-23/h13-15H,4-12H2,1-3H3,(H,19,26)
• InChIKey: YXGDFYFNELVZMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-[(5-oxopyrrolidin-2-yl)methyl]acetamide
• 别名: N-isopropyl-2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-[(5-oxo-2-pyrrolidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.85515
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2443517
• LogD (pH = 7.4): -0.33620885
• Log P: -0.2949312
• 摩尔折射率: 114.9216 cm^3
• 极化性: 39.234806 Å^3
• 极化表面积: 96.25 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: 7
• 质子供体: 1
• Log P: 0.98
• LOG S: 0.04
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 6