N-[(3R,4S)-1-acetyl-4-(propan-2-yl)pyrrolidin-3-yl]-5-(propan-2-yl)thiophene-3-carboxamide

• ChemBase编号: 410513
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C(=O)C)C2)C(C)C)cc(sc1)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1csc(c1)C(C)C)C(=O)C)C
• InChI: InChI=1S/C17H26N2O2S/c1-10(2)14-7-19(12(5)20)8-15(14)18-17(21)13-6-16(11(3)4)22-9-13/h6,9-11,14-15H,7-8H2,1-5H3,(H,18,21)/t14-,15+/m1/s1
• InChIKey: XKJSLBDCTANKOZ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-(propan-2-yl)pyrrolidin-3-yl]-5-(propan-2-yl)thiophene-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-isopropylpyrrolidin-3-yl]-5-isopropylthiophene-3-carboxamide
• 别名: N-[(3R*,4S*)-1-acetyl-4-isopropyl-3-pyrrolidinyl]-5-isopropyl-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 15.173576
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6101046
• LogD (pH = 7.4): 2.6101048
• Log P: 2.6101048
• 摩尔折射率: 89.6137 cm^3
• 极化性: 34.336678 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.07
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4