(2S,4R)-4-amino-N,N-diethyl-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidine-2-carboxamide

• ChemBase编号: 328688
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: c1(C(=O)N2[C@H](C(=O)N(CC)CC)C[C@H](C2)N)c2c(cs1)OCCO2
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1scc2c1OCCO2)N)CC
• InChI: InChI=1S/C16H23N3O4S/c1-3-18(4-2)15(20)11-7-10(17)8-19(11)16(21)14-13-12(9-24-14)22-5-6-23-13/h9-11H,3-8,17H2,1-2H3/t10-,11+/m1/s1
• InChIKey: PMTBQNZEDBEBCV-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-N,N-diethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 18.39283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.047202
• LogD (pH = 7.4): -1.845125
• Log P: -0.10756478
• 摩尔折射率: 90.2362 cm^3
• 极化性: 34.81232 Å^3
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.31
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 4