[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 563873
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: c1(n(nnn1)c1ccccc1)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)c1nnnn1c1ccccc1
• InChI: InChI=1S/C19H29N7O/c1-2-23-8-10-24(11-9-23)12-16-13-25(14-17(16)15-27)19-20-21-22-26(19)18-6-4-3-5-7-18/h3-7,16-17,27H,2,8-15H2,1H3/t16-,17-/m1/s1
• InChIKey: IMJIWYULBOHJBV-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(1-phenyl-1,2,3,4-tetrazol-5-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(1-phenyl-1H-tetrazol-5-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417336
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9016296
• LogD (pH = 7.4): -0.17094676
• Log P: 1.0611374
• 摩尔折射率: 109.5643 cm^3
• 极化性: 41.10405 Å^3
• 极化表面积: 73.55 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: 6
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.01
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 6