3-(1H-1,2,3-benzotriazol-1-yl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one

• ChemBase编号: 792444
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n1nc2c(n1CCC(=O)N1C[C@@]([C@@H](C1)C)(O)C)cccc2
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)CCn1nnc2c1cccc2
• InChI: InChI=1S/C15H20N4O2/c1-11-9-18(10-15(11,2)21)14(20)7-8-19-13-6-4-3-5-12(13)16-17-19/h3-6,11,21H,7-10H2,1-2H3/t11-,15+/m1/s1
• InChIKey: ZERNXOBOTCOLKX-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3-benzotriazol-1-yl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(1,2,3-benzotriazol-1-yl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one
• 别名: (3R*,4R*)-1-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-3,4-dimethylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.369441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79835963
• LogD (pH = 7.4): 0.7983638
• Log P: 0.79836386
• 摩尔折射率: 89.5872 cm^3
• 极化性: 31.44098 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.13
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3