(3R,4S)-4-(5-methylfuran-2-yl)-1-(oxan-4-yl)pyrrolidin-3-amine

• ChemBase编号: 569870
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: [C@H]1(c2oc(cc2)C)CN(C[C@@H]1N)C1CCOCC1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1c1ccc(o1)C)C1CCOCC1
• InChI: InChI=1S/C14H22N2O2/c1-10-2-3-14(18-10)12-8-16(9-13(12)15)11-4-6-17-7-5-11/h2-3,11-13H,4-9,15H2,1H3/t12-,13-/m0/s1
• InChIKey: CURWNNDVKNPJAQ-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(5-methylfuran-2-yl)-1-(oxan-4-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(5-methylfuran-2-yl)-1-(oxan-4-yl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(5-methyl-2-furyl)-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinamine

理论计算性质

Provided by Chembridge

• Log P: 2.56
• LOG S: -2.21
• 极化表面积: 51.63 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 70.8252 cm^3
• 极化性: 27.74037 Å^3
• 极化表面积: 51.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.14928
• LogD (pH = 7.4): -1.9018251
• Log P: 0.2806808