(3R,4S)-4-(5-methylfuran-2-yl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-3-amine

• ChemBase编号: 534263
• 分子式: C16H18N2O4S
• 平均质量: 334.39012
• 单一同位素质量: 334.09872807
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C16H18N2O4S/c1-9-2-3-12(22-9)10-6-18(7-11(10)17)16(19)15-14-13(8-23-15)20-4-5-21-14/h2-3,8,10-11H,4-7,17H2,1H3/t10-,11-/m0/s1
• InChIKey: LFKLCDUKYCLEKA-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(5-methylfuran-2-yl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(5-methylfuran-2-yl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-3-amine
• 别名: (3R*,4S*)-1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-4-(5-methyl-2-furyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9988294
• LogD (pH = 7.4): -0.52861965
• Log P: 0.82657737
• 摩尔折射率: 85.1387 cm^3
• 极化性: 32.609512 Å^3
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.41
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 2