1-[(3S,4S)-3-[benzyl(methyl)amino]-4-hydroxypyrrolidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 420504
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: N1(C[C@@H]([C@H](C1)O)N(Cc1ccccc1)C)C(=O)CCn1ncnc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)C(=O)CCn1cncn1)Cc1ccccc1
• InChI: InChI=1S/C17H23N5O2/c1-20(9-14-5-3-2-4-6-14)15-10-21(11-16(15)23)17(24)7-8-22-13-18-12-19-22/h2-6,12-13,15-16,23H,7-11H2,1H3/t15-,16-/m0/s1
• InChIKey: XUMCBIMPROSNMN-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-[benzyl(methyl)amino]-4-hydroxypyrrolidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-[benzyl(methyl)amino]-4-hydroxypyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: (3S*,4S*)-4-[benzyl(methyl)amino]-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.165723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4865496
• LogD (pH = 7.4): -0.7144453
• Log P: 0.07101662
• 摩尔折射率: 102.8305 cm^3
• 极化性: 35.056664 Å^3
• 极化表面积: 74.49 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: 1
• Log P: -0.46
• LOG S: -2.52
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6