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

• ChemBase编号: 600084
• 分子式: C25H32N4O
• 平均质量: 404.54778
• 单一同位素质量: 404.25761166
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N2[C@H](CC[C@H]2C)C)CC1
• Canonical SMILES: C[C@@H]1CC[C@@H](N1C(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)C
• InChI: InChI=1S/C25H32N4O/c1-17-11-12-18(2)29(17)25(30)20-13-15-28(16-14-20)24-21-9-6-10-22(21)26-23(27-24)19-7-4-3-5-8-19/h3-5,7-8,17-18,20H,6,9-16H2,1-2H3/t17-,18+
• InChIKey: MCYYRNYDDZJZGH-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine
• 别名: 4-(4-{[(2R*,5S*)-2,5-dimethylpyrrolidin-1-yl]carbonyl}piperidin-1-yl)-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): 4.643159
• LogD (pH = 7.4): 5.031119
• Log P: 5.0392365
• 摩尔折射率: 131.709 cm^3
• 极化性: 46.446068 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.4
• LOG S: -5.91
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3