(3R,4S)-4-{4-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl}oxolan-3-ol

• ChemBase编号: 662957
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(N2CCC(N3CCN([C@@H]4[C@@H](O)COC4)CCC3)CC2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC(CC1)N1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C20H33N5O2/c1-15-12-16(2)22-20(21-15)25-8-4-17(5-9-25)23-6-3-7-24(11-10-23)18-13-27-14-19(18)26/h12,17-19,26H,3-11,13-14H2,1-2H3/t18-,19-/m0/s1
• InChIKey: GDHDRHSVLULYQT-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-{4-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl}oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-{4-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl}oxolan-3-ol
• 别名: (3R*,4S*)-4-{4-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl}tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.744368
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.2066958
• LogD (pH = 7.4): -1.5116106
• Log P: 0.2441228
• 摩尔折射率: 107.3537 cm^3
• 极化性: 41.1716 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.03
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 3