N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 846571
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N[C@H]2[C@@H](CNC2)O)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)N[C@@H]1CNC[C@H]1O
• InChI: InChI=1S/C23H29N5O2/c29-20-14-24-13-19(20)26-23(30)16-9-11-28(12-10-16)22-17-7-4-8-18(17)25-21(27-22)15-5-2-1-3-6-15/h1-3,5-6,16,19-20,24,29H,4,7-14H2,(H,26,30)/t19-,20-/m1/s1
• InChIKey: RXKFSBDPJLCISW-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.578189
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.246074
• LogD (pH = 7.4): 0.19549373
• Log P: 2.4564493
• 摩尔折射率: 126.8218 cm^3
• 极化性: 44.899033 Å^3
• 极化表面积: 90.38 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: 3
• Log P: 0.92
• LOG S: -2.96
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 4