(3S,4S)-4-(4-methylpiperazin-1-yl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 856621
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: [C@@H]1(N2CCN(CC2)C)[C@H](CN(C1)Cc1oc(c2n[nH]cc2)cc1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C17H25N5O2/c1-20-6-8-22(9-7-20)15-11-21(12-16(15)23)10-13-2-3-17(24-13)14-4-5-18-19-14/h2-5,15-16,23H,6-12H2,1H3,(H,18,19)/t15-,16-/m0/s1
• InChIKey: JWNREPUPVXXXCC-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(4-methylpiperazin-1-yl)-1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.163793
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.374805
• LogD (pH = 7.4): -1.063159
• Log P: 0.3558213
• 摩尔折射率: 93.0536 cm^3
• 极化性: 37.117752 Å^3
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.11
• LOG S: 0.34
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 4