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

• ChemBase编号: 448540
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(ncc(CN2C[C@H]([C@H](C2)CO)CN(C)C)cn1)N1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C18H31N5O/c1-21(2)11-16-12-22(13-17(16)14-24)10-15-8-19-18(20-9-15)23-6-4-3-5-7-23/h8-9,16-17,24H,3-7,10-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: QTZVWJXLADOWPR-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(2-piperidin-1-ylpyrimidin-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): -3.9347012
• LogD (pH = 7.4): -1.6199629
• Log P: 0.6825741
• 摩尔折射率: 99.6524 cm^3
• 极化性: 37.67067 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: 0.73
• LOG S: -1.25
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6