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

• ChemBase编号: 546582
• 分子式: C14H20N2O3S
• 平均质量: 296.3852
• 单一同位素质量: 296.11946351
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1C[C@@H]([C@H](C1)N)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N)C(=O)c1scc2c1OCCO2)C
• InChI: InChI=1S/C14H20N2O3S/c1-8(2)9-5-16(6-10(9)15)14(17)13-12-11(7-20-13)18-3-4-19-12/h7-10H,3-6,15H2,1-2H3/t9-,10+/m1/s1
• InChIKey: RXMIYIQHYLSRIH-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(propan-2-yl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-isopropyl-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-isopropyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.919663
• LogD (pH = 7.4): -0.9156367
• Log P: 1.0593815
• 摩尔折射率: 76.8595 cm^3
• 极化性: 29.87096 Å^3
• 极化表面积: 64.79 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.09
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 2