N-[(3R,4S)-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-4-propylpyrrolidin-3-yl]thiophene-3-carboxamide

• ChemBase编号: 369504
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CCN2C(=O)CCC2)CCC)cscc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1cscc1)CCN1CCCC1=O
• InChI: InChI=1S/C18H27N3O2S/c1-2-4-14-11-20(8-9-21-7-3-5-17(21)22)12-16(14)19-18(23)15-6-10-24-13-15/h6,10,13-14,16H,2-5,7-9,11-12H2,1H3,(H,19,23)/t14-,16-/m0/s1
• InChIKey: KYOKIJPHCJPMAZ-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-4-propylpyrrolidin-3-yl]thiophene-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-4-propylpyrrolidin-3-yl]thiophene-3-carboxamide
• 别名: N-{(3R*,4S*)-1-[2-(2-oxo-1-pyrrolidinyl)ethyl]-4-propyl-3-pyrrolidinyl}-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 15.049532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8167666
• LogD (pH = 7.4): 0.94564843
• Log P: 1.6358532
• 摩尔折射率: 96.5286 cm^3
• 极化性: 37.05983 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.84
• LOG S: -3.32
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7