[(3R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 571124
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H33N3O3/c1-2-22-5-7-23(8-6-22)13-18-14-24(15-19(18)16-25)12-17-3-4-20-21(11-17)27-10-9-26-20/h3-4,11,18-19,25H,2,5-10,12-16H2,1H3/t18-,19-/m1/s1
• InChIKey: XNCWEXKWWRKEIJ-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(4-ethylpiperazin-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): -5.126815
• LogD (pH = 7.4): -1.7859458
• Log P: 0.6859485
• 摩尔折射率: 108.2276 cm^3
• 极化性: 42.313824 Å^3
• 极化表面积: 48.41 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: 0.24
• LOG S: -1.14
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 6