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

• ChemBase编号: 499061
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N[C@@H]2C(=O)NCCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C25H31N5O2/c31-24(28-21-10-4-5-14-26-25(21)32)18-12-15-30(16-13-18)23-19-9-6-11-20(19)27-22(29-23)17-7-2-1-3-8-17/h1-3,7-8,18,21H,4-6,9-16H2,(H,26,32)(H,28,31)/t21-/m0/s1
• InChIKey: HWSLVRBDUBENGI-NRFANRHFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.566437
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1493146
• LogD (pH = 7.4): 3.537344
• Log P: 3.5454655
• 摩尔折射率: 135.1245 cm^3
• 极化性: 47.644974 Å^3
• 极化表面积: 87.22 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: 2
• Log P: 3.01
• LOG S: -5.09
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4