2-[(3R,4S)-3-{2-[4-(hydroxymethyl)phenyl]acetamido}-4-(propan-2-yl)pyrrolidin-1-yl]-N-methylacetamide

• ChemBase编号: 702470
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C[C@@H]([C@@H](NC(=O)Cc2ccc(cc2)CO)C1)C(C)C)CC(=O)NC
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N[C@H]1CN(C[C@@H]1C(C)C)CC(=O)NC
• InChI: InChI=1S/C19H29N3O3/c1-13(2)16-9-22(11-19(25)20-3)10-17(16)21-18(24)8-14-4-6-15(12-23)7-5-14/h4-7,13,16-17,23H,8-12H2,1-3H3,(H,20,25)(H,21,24)/t16-,17+/m1/s1
• InChIKey: JYUXGHGMUHDVSF-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-{2-[4-(hydroxymethyl)phenyl]acetamido}-4-(propan-2-yl)pyrrolidin-1-yl]-N-methylacetamide
• IUPAC传统名: 2-[(3R,4S)-3-{2-[4-(hydroxymethyl)phenyl]acetamido}-4-isopropylpyrrolidin-1-yl]-N-methylacetamide
• 别名: 2-[4-(hydroxymethyl)phenyl]-N-{(3R*,4S*)-4-isopropyl-1-[2-(methylamino)-2-oxoethyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.855063
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6573498
• LogD (pH = 7.4): -0.020505907
• Log P: 0.33285224
• 摩尔折射率: 97.8556 cm^3
• 极化性: 38.09722 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.49
• LOG S: -2.15
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7