N-{1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide

• ChemBase编号: 516764
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: N1(C(=O)C(NC(=O)c2sccc2)(C)C)C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C18H23N3O3S/c1-11-6-7-14(24-11)12-9-21(10-13(12)19)17(23)18(2,3)20-16(22)15-5-4-8-25-15/h4-8,12-13H,9-10,19H2,1-3H3,(H,20,22)/t12-,13-/m0/s1
• InChIKey: ODOWBXMIJDMELB-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-{1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide
• 别名: N-{2-[(3R*,4S*)-3-amino-4-(5-methyl-2-furyl)pyrrolidin-1-yl]-1,1-dimethyl-2-oxoethyl}thiophene-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.324641
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.615847
• LogD (pH = 7.4): -0.14583077
• Log P: 1.2096918
• 摩尔折射率: 96.192 cm^3
• 极化性: 36.84002 Å^3
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.28
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 4