2-[(1-{1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]-2-azaspiro[4.4]nonane

• ChemBase编号: 479319
• 分子式: C21H33N7
• 平均质量: 383.53362
• 单一同位素质量: 383.27974409
• SMILES: n1n(cc(n1)CN1CC2(CC1)CCCC2)C1CCN(Cc2n[nH]c(c2)C)CC1
• Canonical SMILES: Cc1[nH]nc(c1)CN1CCC(CC1)n1nnc(c1)CN1CCC2(C1)CCCC2
• InChI: InChI=1S/C21H33N7/c1-17-12-18(23-22-17)13-26-9-4-20(5-10-26)28-15-19(24-25-28)14-27-11-8-21(16-27)6-2-3-7-21/h12,15,20H,2-11,13-14,16H2,1H3,(H,22,23)
• InChIKey: WRKRMNBVJKZXNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-{1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]-2-azaspiro[4.4]nonane
• IUPAC传统名: 2-[(1-{1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)methyl]-2-azaspiro[4.4]nonane
• 别名: 2-[(1-{1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]-2-azaspiro[4.4]nonane

理论计算性质

JChem

• Acid pKa: 14.485289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9710603
• LogD (pH = 7.4): 1.240869
• Log P: 1.9537777
• 摩尔折射率: 123.528 cm^3
• 极化性: 42.828556 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.34
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 5