(3S,4S)-1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 790965
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1c([nH]c2c1cccc2)CN1C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H25N5O/c1-20-6-8-22(9-7-20)15-10-21(11-16(15)23)12-17-18-13-4-2-3-5-14(13)19-17/h2-5,15-16,23H,6-12H2,1H3,(H,18,19)/t15-,16-/m0/s1
• InChIKey: CUCLWVLHWSJLQE-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(1H-benzimidazol-2-ylmethyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

Provided by Chembridge

• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: -0.27
• LOG S: -0.26

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.479737
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.218813
• LogD (pH = 7.4): -0.504637
• Log P: 0.39773852
• 摩尔折射率: 90.5711 cm^3
• 极化性: 36.81733 Å^3
• 极化表面积: 58.63 Å^2