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

• ChemBase编号: 635833
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN2CCN(CC2)CC)nc2c(o1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C[C@@H]1CN(C[C@@H]1CO)c1nc2c(o1)cccc2
• InChI: InChI=1S/C19H28N4O2/c1-2-21-7-9-22(10-8-21)11-15-12-23(13-16(15)14-24)19-20-17-5-3-4-6-18(17)25-19/h3-6,15-16,24H,2,7-14H2,1H3/t15-,16-/m1/s1
• InChIKey: RKNZHHUYZJWPJW-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417303
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5483084
• LogD (pH = 7.4): 0.19466652
• Log P: 1.3703327
• 摩尔折射率: 99.2945 cm^3
• 极化性: 39.275528 Å^3
• 极化表面积: 55.98 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: 0.92
• LOG S: -1.49
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 5