(3S,4S)-1-(2-phenylpyrimidine-5-carbonyl)-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase编号: 552875
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(C(=O)c2cnc(nc2)c2ccccc2)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)c1cnc(nc1)c1ccccc1)C
• InChI: InChI=1S/C18H21N3O3/c1-12(2)24-16-11-21(10-15(16)22)18(23)14-8-19-17(20-9-14)13-6-4-3-5-7-13/h3-9,12,15-16,22H,10-11H2,1-2H3/t15-,16-/m0/s1
• InChIKey: CTVATRLIXYBPDW-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(2-phenylpyrimidine-5-carbonyl)-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-isopropoxy-1-(2-phenylpyrimidine-5-carbonyl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-isopropoxy-1-[(2-phenylpyrimidin-5-yl)carbonyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.770328
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5440689
• LogD (pH = 7.4): 1.5440714
• Log P: 1.5440717
• 摩尔折射率: 100.8798 cm^3
• 极化性: 35.12806 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.88
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4