1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(phenylsulfanyl)ethan-1-one

• ChemBase编号: 506596
• 分子式: C18H20N2OS
• 平均质量: 312.4292
• 单一同位素质量: 312.12963427
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccccc1)C(=O)CSc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)N)c1ccccc1)CSc1ccccc1
• InChI: InChI=1S/C18H20N2OS/c19-17-12-20(11-16(17)14-7-3-1-4-8-14)18(21)13-22-15-9-5-2-6-10-15/h1-10,16-17H,11-13,19H2/t16-,17+/m1/s1
• InChIKey: CVIDIJCLQBXWGO-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(phenylsulfanyl)ethanone
• 别名: (3R*,4S*)-4-phenyl-1-[(phenylthio)acetyl]pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 18.82572
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.7289576
• LogD (pH = 7.4): 0.59209603
• Log P: 2.1728675
• 摩尔折射率: 91.6925 cm^3
• 极化性: 36.04239 Å^3
• 极化表面积: 46.33 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: 2.93
• LOG S: -3.98
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4