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

• ChemBase编号: 438023
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1cc2c([nH]1)ccs2)C
• InChI: InChI=1S/C14H19N3O2S/c1-16(2)8-14(19)4-5-17(9-14)13(18)11-7-12-10(15-11)3-6-20-12/h3,6-7,15,19H,4-5,8-9H2,1-2H3
• InChIKey: CJCXPLBGJMFWJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 9.871026
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.818972
• LogD (pH = 7.4): -1.2225225
• Log P: 0.025439639
• 摩尔折射率: 79.5513 cm^3
• 极化性: 31.327816 Å^3
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.12
• LOG S: -2.55
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 3