N-[(3R,4S)-1-(carbamoylmethyl)-4-phenylpyrrolidin-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 768185
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CSC)C1)c1ccccc1)CC(=O)N
• Canonical SMILES: CSCC(=O)N[C@H]1CN(C[C@@H]1c1ccccc1)CC(=O)N
• InChI: InChI=1S/C15H21N3O2S/c1-21-10-15(20)17-13-8-18(9-14(16)19)7-12(13)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H2,16,19)(H,17,20)/t12-,13+/m1/s1
• InChIKey: VPEAVWYKSPKUDX-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(carbamoylmethyl)-4-phenylpyrrolidin-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-(carbamoylmethyl)-4-phenylpyrrolidin-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-phenyl-3-pyrrolidinyl]-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.365143
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.85509324
• LogD (pH = 7.4): 0.020283906
• Log P: 0.057976983
• 摩尔折射率: 84.8467 cm^3
• 极化性: 33.181477 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.05
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6