[(3R,4R)-4-(azepan-1-ylmethyl)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 378470
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCCC1)Cc1cc2c(cc1C)OCCO2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)Cc1cc2OCCOc2cc1C
• InChI: InChI=1S/C22H34N2O3/c1-17-10-21-22(27-9-8-26-21)11-18(17)12-24-14-19(20(15-24)16-25)13-23-6-4-2-3-5-7-23/h10-11,19-20,25H,2-9,12-16H2,1H3/t19-,20-/m1/s1
• InChIKey: SHJQOBOIERYRKN-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0478673
• LogD (pH = 7.4): -0.90725124
• Log P: 2.2903771
• 摩尔折射率: 109.2131 cm^3
• 极化性: 42.551807 Å^3
• 极化表面积: 45.17 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: 2.66
• LOG S: -3.19
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5