2-(5-acetylthiophen-3-yl)-1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 618506
• 分子式: C16H21NO3S
• 平均质量: 307.40784
• 单一同位素质量: 307.12421454
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C16H21NO3S/c1-10-7-17(9-16(10,20)13-3-4-13)15(19)6-12-5-14(11(2)18)21-8-12/h5,8,10,13,20H,3-4,6-7,9H2,1-2H3/t10-,16+/m1/s1
• InChIKey: GCGKDVCPAREQNE-HWPZZCPQSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]ethanone
• 别名: 1-(4-{2-[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-oxoethyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 13.891853
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1637019
• LogD (pH = 7.4): 1.1637018
• Log P: 1.1637019
• 摩尔折射率: 81.3808 cm^3
• 极化性: 31.553396 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.07
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4