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

• ChemBase编号: 368091
• 分子式: C16H24N2O4S2
• 平均质量: 372.50276
• 单一同位素质量: 372.11774926
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)Cc2cc(sc2)C(=O)C)C1)C(C)C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)Cc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C16H24N2O4S2/c1-10(2)13-7-18(8-14(13)17-24(4,21)22)16(20)6-12-5-15(11(3)19)23-9-12/h5,9-10,13-14,17H,6-8H2,1-4H3/t13-,14+/m0/s1
• InChIKey: RESJBMCAZHWPLN-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-(5-acetylthiophen-3-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-[2-(5-acetylthiophen-3-yl)acetyl]-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[(5-acetyl-3-thienyl)acetyl]-4-isopropylpyrrolidin-3-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.402419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39794245
• LogD (pH = 7.4): 0.3975649
• Log P: 0.3979473
• 摩尔折射率: 93.4011 cm^3
• 极化性: 37.027435 Å^3
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.58
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 5