(3R,4R)-3,4-dimethyl-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-3-ol

• ChemBase编号: 501203
• 分子式: C13H17NO4S
• 平均质量: 283.34338
• 单一同位素质量: 283.08782903
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C13H17NO4S/c1-8-5-14(7-13(8,2)16)12(15)11-10-9(6-19-11)17-3-4-18-10/h6,8,16H,3-5,7H2,1-2H3/t8-,13+/m1/s1
• InChIKey: RVFXFJTUYZZKKY-OQPBUACISA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3,4-dimethyl-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3,4-dimethyl-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-3-ol
• 别名: (3R*,4R*)-1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.368766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7152522
• LogD (pH = 7.4): 0.71525216
• Log P: 0.7152522
• 摩尔折射率: 70.6906 cm^3
• 极化性: 27.18514 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.4
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 1