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

• ChemBase编号: 536907
• 分子式: C16H18N2O3S
• 平均质量: 318.39072
• 单一同位素质量: 318.10381345
• SMILES: N1(C(=O)c2sc(cc2)C(=O)C)C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C16H18N2O3S/c1-9-3-4-13(21-9)11-7-18(8-12(11)17)16(20)15-6-5-14(22-15)10(2)19/h3-6,11-12H,7-8,17H2,1-2H3/t11-,12-/m0/s1
• InChIKey: BTSYTTUUEUKNJC-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.686345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7347527
• LogD (pH = 7.4): -0.16574635
• Log P: 1.0035318
• 摩尔折射率: 84.3682 cm^3
• 极化性: 32.019173 Å^3
• 极化表面积: 76.54 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: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.4
• 极化表面积: 76.54 Å^2
• 可自由旋转的化学键: 3