[(3R,4R)-4-[(dimethylamino)methyl]-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 745852
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: c1(ncc(CN2C[C@H]([C@H](C2)CO)CN(C)C)cn1)N(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C15H27N5O/c1-18(2)8-13-9-20(10-14(13)11-21)7-12-5-16-15(17-6-12)19(3)4/h5-6,13-14,21H,7-11H2,1-4H3/t13-,14-/m1/s1
• InChIKey: ZUVMHSHXWKUPIX-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-[(dimethylamino)methyl]-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.7874236
• LogD (pH = 7.4): -2.4709208
• Log P: -0.16779202
• 摩尔折射率: 87.5104 cm^3
• 极化性: 32.874687 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.27
• LOG S: -0.1
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6