[(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 424969
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC)Cc1cc2c(c(c1)OC)OCO2
• Canonical SMILES: CCN1CCN(CC1)C[C@@H]1CN(C[C@@H]1CO)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C21H33N3O4/c1-3-22-4-6-23(7-5-22)11-17-12-24(13-18(17)14-25)10-16-8-19(26-2)21-20(9-16)27-15-28-21/h8-9,17-18,25H,3-7,10-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: ZYEJOJWFAVKYQB-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.9669347
• LogD (pH = 7.4): -1.5753759
• Log P: 0.6383782
• 摩尔折射率: 109.5003 cm^3
• 极化性: 42.992767 Å^3
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.6
• LOG S: -1.56
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 7