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

• ChemBase编号: 734804
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c12c(CN3C[C@H]([C@H](C3)CO)CN3CCN(CC3)CC)cccc1non2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)Cc1cccc2c1non2
• InChI: InChI=1S/C19H29N5O2/c1-2-22-6-8-23(9-7-22)11-16-12-24(13-17(16)14-25)10-15-4-3-5-18-19(15)21-26-20-18/h3-5,16-17,25H,2,6-14H2,1H3/t16-,17-/m1/s1
• InChIKey: FPRXVJVWHIMLIW-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.523027
• LogD (pH = 7.4): -2.349494
• Log P: 0.52283865
• 摩尔折射率: 103.347 cm^3
• 极化性: 40.65126 Å^3
• 极化表面积: 68.87 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: 7
• 质子供体: 1
• Log P: 0.04
• LOG S: -0.85
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 6