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

• ChemBase编号: 818912
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: N1(c2nc3c(N(CC3)c3ccccc3)cn2)C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)c1ncc2c(n1)CCN2c1ccccc1
• InChI: InChI=1S/C20H25N5O/c26-19-14-24(13-18(19)23-9-4-5-10-23)20-21-12-17-16(22-20)8-11-25(17)15-6-2-1-3-7-15/h1-3,6-7,12,18-19,26H,4-5,8-11,13-14H2/t18-,19-/m0/s1
• InChIKey: DBJIRWOWNIBFMW-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-(5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl)-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.165364
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.67642885
• LogD (pH = 7.4): 1.062614
• Log P: 2.2522283
• 摩尔折射率: 102.4354 cm^3
• 极化性: 38.70426 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.31
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3