N-[(3R,4S)-1-(2-carbamoylethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-4-ethyl-5-methylthiophene-3-carboxamide

• ChemBase编号: 569033
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CCC(=O)N)C(C)C)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N[C@H]1CN(C[C@@H]1C(C)C)CCC(=O)N
• InChI: InChI=1S/C18H29N3O2S/c1-5-13-12(4)24-10-15(13)18(23)20-16-9-21(7-6-17(19)22)8-14(16)11(2)3/h10-11,14,16H,5-9H2,1-4H3,(H2,19,22)(H,20,23)/t14-,16+/m1/s1
• InChIKey: HPSBEEXSGRLZOX-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-carbamoylethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-4-ethyl-5-methylthiophene-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(2-carbamoylethyl)-4-isopropylpyrrolidin-3-yl]-4-ethyl-5-methylthiophene-3-carboxamide
• 别名: N-[(3R*,4S*)-1-(3-amino-3-oxopropyl)-4-isopropyl-3-pyrrolidinyl]-4-ethyl-5-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 15.335206
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6174718
• LogD (pH = 7.4): 1.0284446
• Log P: 2.517666
• 摩尔折射率: 98.5953 cm^3
• 极化性: 37.620106 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7