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

• ChemBase编号: 529954
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCC1)Cc1cnc(nc1)C(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C18H30N4O/c1-14(2)18-19-7-15(8-20-18)9-22-11-16(17(12-22)13-23)10-21-5-3-4-6-21/h7-8,14,16-17,23H,3-6,9-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: KEBJFADOYRKBQL-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6313226
• LogD (pH = 7.4): -1.5099941
• Log P: 1.1545745
• 摩尔折射率: 94.5026 cm^3
• 极化性: 36.455666 Å^3
• 极化表面积: 52.49 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: 0.02
• LOG S: -0.53
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6