2-[4-(hydroxymethyl)phenyl]-N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 664375
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)Cc1ccc(cc1)CO)C(C)C)C
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N[C@H]1CN(C[C@@H]1C(C)C)S(=O)(=O)C
• InChI: InChI=1S/C17H26N2O4S/c1-12(2)15-9-19(24(3,22)23)10-16(15)18-17(21)8-13-4-6-14(11-20)7-5-13/h4-7,12,15-16,20H,8-11H2,1-3H3,(H,18,21)/t15-,16+/m1/s1
• InChIKey: VNPBOUPYWVUJSB-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)phenyl]-N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-[4-(hydroxymethyl)phenyl]-N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]acetamide
• 别名: 2-[4-(hydroxymethyl)phenyl]-N-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.813561
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16006862
• LogD (pH = 7.4): 0.16006863
• Log P: 0.16006865
• 摩尔折射率: 92.9243 cm^3
• 极化性: 37.0169 Å^3
• 极化表面积: 86.71 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: 2
• Log P: 0.44
• LOG S: -2.16
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5