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

• ChemBase编号: 493138
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1n[nH]c2c1cccc2)C
• InChI: InChI=1S/C17H24N4O2/c1-3-20(2)8-12-9-21(10-13(12)11-22)17(23)16-14-6-4-5-7-15(14)18-19-16/h4-7,12-13,22H,3,8-11H2,1-2H3,(H,18,19)/t12-,13-/m1/s1
• InChIKey: TVMTYHYALWWUCS-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(1H-indazole-3-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(1H-indazole-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-(1H-indazol-3-ylcarbonyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 10.276019
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9883363
• LogD (pH = 7.4): -1.6871953
• Log P: 0.06822356
• 摩尔折射率: 91.1923 cm^3
• 极化性: 35.4751 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.24
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5