(3R,4R)-1-(4-methoxybenzoyl)-4-[(3-phenylpropyl)amino]pyrrolidin-3-ol

• ChemBase编号: 677967
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)c2ccc(cc2)OC)C[C@H]([C@@H](C1)O)NCCCc1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)NCCCc1ccccc1)O
• InChI: InChI=1S/C21H26N2O3/c1-26-18-11-9-17(10-12-18)21(25)23-14-19(20(24)15-23)22-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,19-20,22,24H,5,8,13-15H2,1H3/t19-,20-/m1/s1
• InChIKey: MWJAGAMZUDYUKW-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(4-methoxybenzoyl)-4-[(3-phenylpropyl)amino]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-(4-methoxybenzoyl)-4-[(3-phenylpropyl)amino]pyrrolidin-3-ol
• 别名: (3R*,4R*)-1-(4-methoxybenzoyl)-4-[(3-phenylpropyl)amino]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.172509
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5884687
• LogD (pH = 7.4): 0.85839075
• Log P: 2.4647737
• 摩尔折射率: 101.7497 cm^3
• 极化性: 39.502266 Å^3
• 极化表面积: 61.8 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: 1.39
• LOG S: -2.97
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7