[(3R,4R)-1-(6-cyclopropylpyrimidin-4-yl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 462046
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: N1(c2cc(C3CC3)ncn2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C15H24N4O/c1-18(2)6-12-7-19(8-13(12)9-20)15-5-14(11-3-4-11)16-10-17-15/h5,10-13,20H,3-4,6-9H2,1-2H3/t12-,13-/m1/s1
• InChIKey: LFIDJFBXAOUGPK-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(6-cyclopropylpyrimidin-4-yl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(6-cyclopropylpyrimidin-4-yl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(6-cyclopropylpyrimidin-4-yl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9291384
• LogD (pH = 7.4): -1.1954195
• Log P: 0.7176491
• 摩尔折射率: 81.3259 cm^3
• 极化性: 30.540642 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -0.22
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5