(2S,4R)-N,N-diethyl-4-[2-(4-hydroxyphenyl)acetamido]-1-propylpyrrolidine-2-carboxamide

• ChemBase编号: 543214
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: [C@@H]1(N(C[C@@H](C1)NC(=O)Cc1ccc(cc1)O)CCC)C(=O)N(CC)CC
• Canonical SMILES: CCCN1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C20H31N3O3/c1-4-11-23-14-16(13-18(23)20(26)22(5-2)6-3)21-19(25)12-15-7-9-17(24)10-8-15/h7-10,16,18,24H,4-6,11-14H2,1-3H3,(H,21,25)/t16-,18+/m1/s1
• InChIKey: OQXBYAGDOMWCSU-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.503748
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.53779656
• LogD (pH = 7.4): 1.1552584
• Log P: 1.4755621
• 摩尔折射率: 102.8664 cm^3
• 极化性: 39.927773 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.14
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 8