2-(2H-1,3-benzodioxol-5-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 709704
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H31N3O4/c1-22-5-2-6-23(8-7-22)11-17-12-24(13-18(17)14-25)21(26)10-16-3-4-19-20(9-16)28-15-27-19/h3-4,9,17-18,25H,2,5-8,10-15H2,1H3/t17-,18-/m1/s1
• InChIKey: QZQUXRHNWPYIJY-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethanone
• 别名: {(3R*,4R*)-1-(1,3-benzodioxol-5-ylacetyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8028574
• LogD (pH = 7.4): -2.2625701
• Log P: -0.16403772
• 摩尔折射率: 107.5344 cm^3
• 极化性: 42.005276 Å^3
• 极化表面积: 65.48 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: 6
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.37
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 5