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

• ChemBase编号: 724029
• 分子式: C15H19NO4S
• 平均质量: 309.38066
• 单一同位素质量: 309.10347909
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C15H19NO4S/c1-9-6-16(8-15(9,18)10-2-3-10)14(17)13-12-11(7-21-13)19-4-5-20-12/h7,9-10,18H,2-6,8H2,1H3/t9-,15+/m1/s1
• InChIKey: ZOWZVUUSFZLRJE-PSLIRLAXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1390215
• LogD (pH = 7.4): 1.1390214
• Log P: 1.1390215
• 摩尔折射率: 77.884 cm^3
• 极化性: 30.125633 Å^3
• 极化表面积: 59.0 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: 1.7
• LOG S: -2.91
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2