[(3R,4R)-1-(4-cyclopentylpyrimidin-2-yl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 442154
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: N1(c2nc(C3CCCC3)ccn2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C17H28N4O/c1-20(2)9-14-10-21(11-15(14)12-22)17-18-8-7-16(19-17)13-5-3-4-6-13/h7-8,13-15,22H,3-6,9-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: RIHBRYARZQDNBX-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417328
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6467863
• LogD (pH = 7.4): -0.21609871
• Log P: 1.6911149
• 摩尔折射率: 90.1604 cm^3
• 极化性: 34.22671 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: 1.98
• LOG S: -2.1
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5