(furan-3-ylmethyl)(methyl){[(2R,5S)-5-[(2-methylpyridin-4-yl)methyl]oxolan-2-yl]methyl}amine

• ChemBase编号: 856993
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(cocc1)CN(C[C@@H]1O[C@H](Cc2cc(ncc2)C)CC1)C
• Canonical SMILES: CN(Cc1cocc1)C[C@H]1CC[C@H](O1)Cc1ccnc(c1)C
• InChI: InChI=1S/C18H24N2O2/c1-14-9-15(5-7-19-14)10-17-3-4-18(22-17)12-20(2)11-16-6-8-21-13-16/h5-9,13,17-18H,3-4,10-12H2,1-2H3/t17-,18+/m0/s1
• InChIKey: TVNFLHKYBXIBLY-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (furan-3-ylmethyl)(methyl){[(2R,5S)-5-[(2-methylpyridin-4-yl)methyl]oxolan-2-yl]methyl}amine
• IUPAC传统名: (furan-3-ylmethyl)(methyl){[(2R,5S)-5-[(2-methylpyridin-4-yl)methyl]oxolan-2-yl]methyl}amine
• 别名: (3-furylmethyl)methyl({(2R*,5S*)-5-[(2-methylpyridin-4-yl)methyl]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): -0.6413831
• LogD (pH = 7.4): 1.7672338
• Log P: 2.4600763
• 摩尔折射率: 86.8412 cm^3
• 极化性: 33.791336 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: 2.2
• LOG S: -0.96
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6