[(3R,4R)-4-[(dimethylamino)methyl]-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 547666
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C17H23N5O2/c1-21(2)7-12-8-22(9-13(12)10-23)17(24)15-6-4-3-5-14(15)16-18-11-19-20-16/h3-6,11-13,23H,7-10H2,1-2H3,(H,18,19,20)/t12-,13-/m1/s1
• InChIKey: SJUIOZIRSPUWGJ-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.675101
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.053357
• LogD (pH = 7.4): -1.5042866
• Log P: -0.4818205
• 摩尔折射率: 105.0732 cm^3
• 极化性: 35.518753 Å^3
• 极化表面积: 85.35 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: 5
• 质子供体: 2
• Log P: -1.66
• LOG S: -1.49
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 5