(3S,4S)-4-(4-methylpiperazin-1-yl)-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}pyrrolidin-3-ol

• ChemBase编号: 435100
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: N1(c2nc3[nH]ccc3cc2)C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C16H23N5O/c1-19-6-8-20(9-7-19)13-10-21(11-14(13)22)15-3-2-12-4-5-17-16(12)18-15/h2-5,13-14,22H,6-11H2,1H3,(H,17,18)/t13-,14-/m0/s1
• InChIKey: XACUNHPCXMYXRQ-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.148156
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6186527
• LogD (pH = 7.4): 0.26507026
• Log P: 1.04797
• 摩尔折射率: 87.4152 cm^3
• 极化性: 33.898823 Å^3
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.2
• LOG S: 0.52
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 2