2-({[(3R,4R)-4-(hydroxymethyl)-1-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 324925
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1n(C)nc2c1CCCC2)C
• InChI: InChI=1S/C18H30N4O3/c1-20(7-8-23)9-13-10-22(11-14(13)12-24)18(25)17-15-5-3-4-6-16(15)19-21(17)2/h13-14,23-24H,3-12H2,1-2H3/t13-,14-/m1/s1
• InChIKey: PNHHMLRTSPWYSP-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-3-pyrrolidinyl}methyl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8902159
• LogD (pH = 7.4): -2.2954667
• Log P: -0.69058657
• 摩尔折射率: 108.9322 cm^3
• 极化性: 36.864346 Å^3
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.56
• LOG S: -1.73
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 6