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

• ChemBase编号: 348477
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N2[C@H](CO)CCC2)CC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H30N4O2/c29-16-19-8-5-13-28(19)24(30)18-11-14-27(15-12-18)23-20-9-4-10-21(20)25-22(26-23)17-6-2-1-3-7-17/h1-3,6-7,18-19,29H,4-5,8-16H2/t19-/m0/s1
• InChIKey: QFSURVBKGSABJR-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)pyrrolidin-2-yl]methanol
• 别名: ((2S)-1-{[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-piperidinyl]carbonyl}-2-pyrrolidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.094469
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1908653
• LogD (pH = 7.4): 3.5788946
• Log P: 3.5870132
• 摩尔折射率: 128.8339 cm^3
• 极化性: 45.213627 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 2.73
• LOG S: -5.77
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4