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

• ChemBase编号: 718846
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)c1nc(nc2c1CCC2)c1ccccc1)C
• InChI: InChI=1S/C20H25N3O2/c1-13(2)25-18-12-23(11-17(18)24)20-15-9-6-10-16(15)21-19(22-20)14-7-4-3-5-8-14/h3-5,7-8,13,17-18,24H,6,9-12H2,1-2H3/t17-,18-/m0/s1
• InChIKey: LDXYJNREQIPWQV-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{2-phenyl-5H,6H,7H-cyclopenta[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-cyclopenta[d]pyrimidin-4-yl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-isopropoxy-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.773342
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6349874
• LogD (pH = 7.4): 3.9957945
• Log P: 4.003075
• 摩尔折射率: 109.2075 cm^3
• 极化性: 38.06003 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.6
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4