[(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(1H-1,2,3-triazole-5-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 837247
• 分子式: C14H26N6O2
• 平均质量: 310.39524
• 单一同位素质量: 310.2117241
• SMILES: N1(C(=O)c2[nH]nnc2)C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)c1cnn[nH]1
• InChI: InChI=1S/C14H26N6O2/c1-18(2)4-5-19(3)7-11-8-20(9-12(11)10-21)14(22)13-6-15-17-16-13/h6,11-12,21H,4-5,7-10H2,1-3H3,(H,15,16,17)/t11-,12-/m1/s1
• InChIKey: KVTRHMTXIBTLKW-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(1H-1,2,3-triazole-5-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(3H-1,2,3-triazole-4-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-(1H-1,2,3-triazol-5-ylcarbonyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 5.413037
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.777746
• LogD (pH = 7.4): -3.8279443
• Log P: -3.7929108
• 摩尔折射率: 86.7416 cm^3
• 极化性: 32.343563 Å^3
• 极化表面积: 88.59 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: 6
• 质子供体: 2
• Log P: -2.36
• LOG S: -0.76
• 极化表面积: 88.59 Å^2
• 可自由旋转的化学键: 7