(3S,4R)-3-methoxy-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 543857
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C19H24N4O/c1-24-17-12-23(11-10-15(17)20)19-14-8-5-9-16(14)21-18(22-19)13-6-3-2-4-7-13/h2-4,6-7,15,17H,5,8-12,20H2,1H3/t15-,17+/m1/s1
• InChIKey: UCZPJPXBOLKNRR-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-methoxy-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: (3S,4R)-3-methoxy-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-amine
• 别名: (3S*,4R*)-3-methoxy-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2940306
• LogD (pH = 7.4): 1.2724183
• Log P: 3.2088075
• 摩尔折射率: 106.563 cm^3
• 极化性: 37.133907 Å^3
• 极化表面积: 64.27 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: 1.96
• LOG S: -2.23
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3