(3S,4S)-1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase编号: 386996
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)N1C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)c1nc(nc2c1CCNC2)c1ccccc1)C
• InChI: InChI=1S/C20H26N4O2/c1-13(2)26-18-12-24(11-17(18)25)20-15-8-9-21-10-16(15)22-19(23-20)14-6-4-3-5-7-14/h3-7,13,17-18,21,25H,8-12H2,1-2H3/t17-,18-/m0/s1
• InChIKey: SIZGCCYMWIIGMG-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-isopropoxy-1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-isopropoxy-1-(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.773343
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.28873652
• LogD (pH = 7.4): 2.0440743
• Log P: 2.8390274
• 摩尔折射率: 112.7855 cm^3
• 极化性: 39.662273 Å^3
• 极化表面积: 70.51 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: 2
• Log P: 0.32
• LOG S: -1.05
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 4