1-(4-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 582392
• 分子式: C16H26N2OS
• 平均质量: 294.45544
• 单一同位素质量: 294.17658446
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(sc1)C(=O)C)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)Cc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C16H26N2OS/c1-11(2)14-8-18(9-15(14)17(4)5)7-13-6-16(12(3)19)20-10-13/h6,10-11,14-15H,7-9H2,1-5H3/t14-,15+/m0/s1
• InChIKey: PUSJRSQZXDRLEI-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[(3S*,4R*)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.91376
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7387589
• LogD (pH = 7.4): 0.86088955
• Log P: 2.5629292
• 摩尔折射率: 86.0451 cm^3
• 极化性: 33.466187 Å^3
• 极化表面积: 23.55 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: 3
• 质子供体: 0
• Log P: 1.86
• LOG S: -1.93
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5