[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 607243
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCN(C)C)C)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H33N3O3/c1-21(2)6-7-22(3)12-17-13-23(14-18(17)15-24)11-16-4-5-19-20(10-16)26-9-8-25-19/h4-5,10,17-18,24H,6-9,11-15H2,1-3H3/t17-,18-/m1/s1
• InChIKey: FUCVBRDJFZJVNX-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

Provided by Chembridge

• Log P: 0.78
• LOG S: -1.51
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 105.448 cm^3
• 极化性: 41.201126 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.41818
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.7602158
• LogD (pH = 7.4): -2.7237608
• Log P: 0.5006655