1-{5-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 851615
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: N1(C(=O)c2sc(cc2)C(=O)C)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(s1)C(=O)C)C
• InChI: InChI=1S/C17H26N2O4S/c1-12(21)15-4-5-16(24-15)17(22)19-9-13(14(10-19)11-20)8-18(2)6-7-23-3/h4-5,13-14,20H,6-11H2,1-3H3/t13-,14-/m1/s1
• InChIKey: PDJZTCOWAUQETN-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-{5-[((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl)carbonyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.612675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7891142
• LogD (pH = 7.4): -1.0153719
• Log P: -0.11852308
• 摩尔折射率: 94.9209 cm^3
• 极化性: 36.167614 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.48
• LOG S: -1.83
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 8