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

• ChemBase编号: 451638
• 分子式: C13H23N5O
• 平均质量: 265.35462
• 单一同位素质量: 265.19026038
• SMILES: [C@@H]1(N2CCN(CC2)C)[C@H](CN(C1)Cc1ncc[nH]1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1ncc[nH]1
• InChI: InChI=1S/C13H23N5O/c1-16-4-6-18(7-5-16)11-8-17(9-12(11)19)10-13-14-2-3-15-13/h2-3,11-12,19H,4-10H2,1H3,(H,14,15)/t11-,12-/m0/s1
• InChIKey: MVAYMRCTYGRETG-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.606806
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.5256033
• LogD (pH = 7.4): -1.8959659
• Log P: -1.0069897
• 摩尔折射率: 74.6154 cm^3
• 极化性: 29.29886 Å^3
• 极化表面积: 58.63 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: 5
• 质子供体: 2
• Log P: -1.42
• LOG S: 0.58
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 3