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

• ChemBase编号: 765566
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1n[nH]c2c1cc(C)cc2)CC
• InChI: InChI=1S/C19H28N4O3/c1-3-22(6-7-24)9-14-10-23(11-15(14)12-25)19(26)18-16-8-13(2)4-5-17(16)20-21-18/h4-5,8,14-15,24-25H,3,6-7,9-12H2,1-2H3,(H,20,21)/t14-,15-/m1/s1
• InChIKey: MRRYDGSMZDNHKV-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.421038
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.1018713
• LogD (pH = 7.4): -1.6574826
• Log P: -0.0047565205
• 摩尔折射率: 102.5258 cm^3
• 极化性: 39.6996 Å^3
• 极化表面积: 92.69 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: 5
• 质子供体: 3
• Log P: -0.6
• LOG S: -2.63
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 7