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

• ChemBase编号: 677746
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: c1(cocc1)CN(C[C@@H]1O[C@H](Cc2cnccc2)CC1)C
• Canonical SMILES: CN(Cc1cocc1)C[C@H]1CC[C@H](O1)Cc1cccnc1
• InChI: InChI=1S/C17H22N2O2/c1-19(11-15-6-8-20-13-15)12-17-5-4-16(21-17)9-14-3-2-7-18-10-14/h2-3,6-8,10,13,16-17H,4-5,9,11-12H2,1H3/t16-,17+/m0/s1
• InChIKey: KBXBCGBAQBQHAD-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3335849
• LogD (pH = 7.4): 1.6544111
• Log P: 2.328706
• 摩尔折射率: 82.2497 cm^3
• 极化性: 32.027092 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -0.47
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6