[(3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 395913
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c12c(CN3C[C@H]([C@H](C3)CO)CN3CCN(CC3)C)cccc1non2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1cccc2c1non2
• InChI: InChI=1S/C18H27N5O2/c1-21-5-7-22(8-6-21)10-15-11-23(12-16(15)13-24)9-14-3-2-4-17-18(14)20-25-19-17/h2-4,15-16,24H,5-13H2,1H3/t15-,16-/m1/s1
• InChIKey: VBOABUNCMOABJV-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.652152
• LogD (pH = 7.4): -2.4810653
• Log P: 0.16603072
• 摩尔折射率: 98.5984 cm^3
• 极化性: 38.808533 Å^3
• 极化表面积: 68.87 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: 7
• 质子供体: 1
• Log P: -0.49
• LOG S: -0.29
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 5