(3S,4S)-4-(4-methylpiperazin-1-yl)-1-{[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 406383
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: c1(n(c2c(n1)cccc2)CC(C)C)CN1C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1nc2c(n1CC(C)C)cccc2
• InChI: InChI=1S/C21H33N5O/c1-16(2)12-26-18-7-5-4-6-17(18)22-21(26)15-24-13-19(20(27)14-24)25-10-8-23(3)9-11-25/h4-7,16,19-20,27H,8-15H2,1-3H3/t19-,20-/m0/s1
• InChIKey: RTYASYNIWLDVGH-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-{[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-{[1-(2-methylpropyl)-1,3-benzodiazol-2-yl]methyl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(1-isobutyl-1H-benzimidazol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.1846285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9123309
• LogD (pH = 7.4): 0.9328111
• Log P: 1.8657178
• 摩尔折射率: 109.212 cm^3
• 极化性: 44.116215 Å^3
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.26
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 5