(3S,4S)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 401403
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12c(cnn1cc(cn2)CN1C[C@@H]([C@H](C1)O)N1CCCC1)c1ccccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C21H25N5O/c27-20-15-24(14-19(20)25-8-4-5-9-25)12-16-10-22-21-18(11-23-26(21)13-16)17-6-2-1-3-7-17/h1-3,6-7,10-11,13,19-20,27H,4-5,8-9,12,14-15H2/t19-,20-/m0/s1
• InChIKey: GYRFMTQQJCYHGM-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.185021
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3789326
• LogD (pH = 7.4): 0.16661233
• Log P: 1.9239439
• 摩尔折射率: 116.6763 cm^3
• 极化性: 42.14662 Å^3
• 极化表面积: 56.9 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: 5
• 质子供体: 1
• Log P: 0.03
• LOG S: -0.87
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 4