{[(2R,5S)-5-(2H-1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 771245
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c12c(OCO1)ccc(c2)C[C@H]1O[C@@H](CN(Cc2cnccc2)C)CC1
• Canonical SMILES: CN(Cc1cccnc1)C[C@H]1CC[C@H](O1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N2O3/c1-22(12-16-3-2-8-21-11-16)13-18-6-5-17(25-18)9-15-4-7-19-20(10-15)24-14-23-19/h2-4,7-8,10-11,17-18H,5-6,9,12-14H2,1H3/t17-,18+/m0/s1
• InChIKey: XGJWUWROKRNIFH-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: {[(2R,5S)-5-(2H-1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {[(2R,5S)-5-(2H-1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine
• 别名: 1-[(2R*,5S*)-5-(1,3-benzodioxol-5-ylmethyl)tetrahydrofuran-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine

理论计算性质

JChem

• 极化性: 37.62592 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.32074708
• LogD (pH = 7.4): 2.0877535
• Log P: 2.8116941
• 摩尔折射率: 95.5032 cm^3

Provided by Chembridge

• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -1.77