1-{[(3R,4R)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 820472
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCC(CC1)O)Cc1cn(nc1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)Cc1cnn(c1)CC
• InChI: InChI=1S/C17H30N4O2/c1-2-21-9-14(7-18-21)8-20-11-15(16(12-20)13-22)10-19-5-3-17(23)4-6-19/h7,9,15-17,22-23H,2-6,8,10-13H2,1H3/t15-,16-/m1/s1
• InChIKey: MDBJXHAJBMRLDL-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-1-[(1-ethylpyrazol-4-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[(3R*,4R*)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.9814825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.742708
• LogD (pH = 7.4): -3.1066928
• Log P: -0.92838395
• 摩尔折射率: 103.8478 cm^3
• 极化性: 35.670933 Å^3
• 极化表面积: 64.76 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: 2
• Log P: -1.39
• LOG S: 0.49
• 极化表面积: 64.76 Å^2
• 可自由旋转的化学键: 6