(1S,4S)-2-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 405599
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N2[C@@H]3C[C@@H](C2)CC3)CC1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H]1CC2)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C25H30N4O/c30-25(29-16-17-9-10-20(29)15-17)19-11-13-28(14-12-19)24-21-7-4-8-22(21)26-23(27-24)18-5-2-1-3-6-18/h1-3,5-6,17,19-20H,4,7-16H2/t17-,20-/m0/s1
• InChIKey: MYVSFAPYVMPIMO-PXNSSMCTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)-2-azabicyclo[2.2.1]heptane
• 别名: 4-{4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-1-piperidinyl}-2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.216036
• LogD (pH = 7.4): 4.6040597
• Log P: 4.6121783
• 摩尔折射率: 129.8826 cm^3
• 极化性: 45.713203 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.96
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3