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

• ChemBase编号: 790224
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1C[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)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C20H30N6O2/c1-23(2)9-10-24(3)11-16-12-25(13-17(16)15-27)20(28)19-14-26(22-21-19)18-7-5-4-6-8-18/h4-8,14,16-17,27H,9-13,15H2,1-3H3/t16-,17-/m1/s1
• InChIKey: VDKFCTHQAJPTBV-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.24242
• LogD (pH = 7.4): -1.6266097
• Log P: 0.43492162
• 摩尔折射率: 111.1664 cm^3
• 极化性: 42.57107 Å^3
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.79
• LOG S: -2.65
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 8