(2S,4R)-N-methyl-4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]pyrrolidine-2-carboxamide

• ChemBase编号: 831799
• 分子式: C13H22N6O
• 平均质量: 278.35338
• 单一同位素质量: 278.18550935
• SMILES: n1n(cc(n1)CN1CCCC1)[C@@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)CN1CCCC1
• InChI: InChI=1S/C13H22N6O/c1-14-13(20)12-6-11(7-15-12)19-9-10(16-17-19)8-18-4-2-3-5-18/h9,11-12,15H,2-8H2,1H3,(H,14,20)/t11-,12+/m1/s1
• InChIKey: PPPDIXNSDPKMDA-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-methyl-4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-methyl-4-[4-(pyrrolidin-1-ylmethyl)-1,2,3-triazol-1-yl]pyrrolidine-2-carboxamide
• 别名: (4R)-N-methyl-4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]-L-prolinamide

理论计算性质

Provided by Chembridge

• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: -2.0
• LOG S: -0.83

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.969867
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.7096963
• LogD (pH = 7.4): -2.789621
• Log P: -0.86063236
• 摩尔折射率: 86.7197 cm^3
• 极化性: 29.338583 Å^3
• 极化表面积: 75.08 Å^2