(3S)-1-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 506697
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N2C[C@H](CC2)O)CC1
• Canonical SMILES: O[C@H]1CCN(C1)C(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C23H28N4O2/c28-18-11-14-27(15-18)23(29)17-9-12-26(13-10-17)22-19-7-4-8-20(19)24-21(25-22)16-5-2-1-3-6-16/h1-3,5-6,17-18,28H,4,7-15H2/t18-/m0/s1
• InChIKey: VUXSKTBRMZCHPE-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)pyrrolidin-3-ol
• 别名: (3S)-1-{[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-piperidinyl]carbonyl}-3-pyrrolidinol

理论计算性质

JChem

• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.827499
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.715075
• LogD (pH = 7.4): 3.1033478
• Log P: 3.1114695
• 摩尔折射率: 124.1893 cm^3
• 极化性: 43.371815 Å^3

Provided by Chembridge

• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -5.09