(3S,4S)-1-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 624691
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: [C@H]1([C@H](CN(C1)Cc1cnc(c2c(OC)cccc2)nc1)O)N1CCCC1
• Canonical SMILES: COc1ccccc1c1ncc(cn1)CN1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C20H26N4O2/c1-26-19-7-3-2-6-16(19)20-21-10-15(11-22-20)12-23-13-17(18(25)14-23)24-8-4-5-9-24/h2-3,6-7,10-11,17-18,25H,4-5,8-9,12-14H2,1H3/t17-,18-/m0/s1
• InChIKey: INCHJQGMBPTSFM-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.185015
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.598813
• LogD (pH = 7.4): 0.04246468
• Log P: 1.7658502
• 摩尔折射率: 112.3631 cm^3
• 极化性: 40.125233 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.43
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5