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

• ChemBase编号: 505638
• 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)CN2CCCCC2)cn1)N(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C18H31N5O/c1-21(2)18-19-8-15(9-20-18)10-23-12-16(17(13-23)14-24)11-22-6-4-3-5-7-22/h8-9,16-17,24H,3-7,10-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: DQZMEFRQMRRPME-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9953272
• LogD (pH = 7.4): -1.8870243
• Log P: 0.6825741
• 摩尔折射率: 99.6524 cm^3
• 极化性: 37.670826 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: 0.82
• LOG S: -1.32
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6