(2S,4R)-N,N-diethyl-4-[3-(4-hydroxyphenyl)propanamido]-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 861747
• 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)CCc1ccc(cc1)O)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)CCc1ccc(cc1)O)CC
• InChI: InChI=1S/C19H29N3O3/c1-4-22(5-2)19(25)17-12-15(13-21(17)3)20-18(24)11-8-14-6-9-16(23)10-7-14/h6-7,9-10,15,17,23H,4-5,8,11-13H2,1-3H3,(H,20,24)/t15-,17+/m1/s1
• InChIKey: YVRKQJQEGQJQLR-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-4-[3-(4-hydroxyphenyl)propanamido]-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-4-[3-(4-hydroxyphenyl)propanamido]-1-methylpyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-4-{[3-(4-hydroxyphenyl)propanoyl]amino}-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.506901
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4086984
• LogD (pH = 7.4): 1.0057069
• Log P: 1.1795423
• 摩尔折射率: 98.1948 cm^3
• 极化性: 38.08901 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: 0.51
• LOG S: -1.59
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7