[(3R,4S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 443067
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H31N3O3/c1-21-5-2-6-22(8-7-21)11-17-12-23(13-18(17)14-24)10-16-3-4-19-20(9-16)26-15-25-19/h3-4,9,17-18,24H,2,5-8,10-15H2,1H3/t17-,18-/m1/s1
• InChIKey: HARSWLVNDQFYDX-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.5656047
• LogD (pH = 7.4): -2.6273508
• Log P: 0.49920124
• 摩尔折射率: 103.1539 cm^3
• 极化性: 40.46938 Å^3
• 极化表面积: 48.41 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: 0.7
• LOG S: -1.42
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 5