(1S,4S)-2-({1-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 735697
• 分子式: C19H27N7
• 平均质量: 353.46458
• 单一同位素质量: 353.2327939
• SMILES: n1n(cc(n1)CN1[C@@H]2C[C@@H](C1)CC2)C1CCN(c2nc(ncc2)C)CC1
• Canonical SMILES: Cc1nccc(n1)N1CCC(CC1)n1nnc(c1)CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C19H27N7/c1-14-20-7-4-19(21-14)24-8-5-17(6-9-24)26-13-16(22-23-26)12-25-11-15-2-3-18(25)10-15/h4,7,13,15,17-18H,2-3,5-6,8-12H2,1H3/t15-,18-/m0/s1
• InChIKey: CICYHUYOZNAYNL-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-({1-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-({1-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-({1-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.94593686
• LogD (pH = 7.4): 1.5114127
• Log P: 1.9109886
• 摩尔折射率: 113.4429 cm^3
• 极化性: 38.325027 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.22
• LOG S: -1.81
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4