(2S,4R)-N,N-diethyl-4-{2-[4-(hydroxymethyl)phenyl]acetamido}-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 759434
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: [C@@H]1(N(C[C@@H](C1)NC(=O)Cc1ccc(cc1)CO)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)Cc1ccc(cc1)CO)CC
• InChI: InChI=1S/C19H29N3O3/c1-4-22(5-2)19(25)17-11-16(12-21(17)3)20-18(24)10-14-6-8-15(13-23)9-7-14/h6-9,16-17,23H,4-5,10-13H2,1-3H3,(H,20,24)/t16-,17+/m1/s1
• InChIKey: NKGNLPPRBOJTDC-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-4-{2-[4-(hydroxymethyl)phenyl]acetamido}-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-4-{2-[4-(hydroxymethyl)phenyl]acetamido}-1-methylpyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-4-({[4-(hydroxymethyl)phenyl]acetyl}amino)-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.919757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3346819
• LogD (pH = 7.4): 0.094644904
• Log P: 0.2711892
• 摩尔折射率: 98.4288 cm^3
• 极化性: 38.09722 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.64
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7