(3S,4R)-1-[4-(morpholin-4-yl)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 734440
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: N1(C(=O)c2ccc(N3CCOCC3)cc2)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C22H24N2O4/c25-21(17-6-8-18(9-7-17)23-10-12-28-13-11-23)24-14-19(20(15-24)22(26)27)16-4-2-1-3-5-16/h1-9,19-20H,10-15H2,(H,26,27)/t19-,20+/m0/s1
• InChIKey: ULWVOEINMRABTK-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[4-(morpholin-4-yl)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[4-(morpholin-4-yl)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(4-morpholin-4-ylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1666536
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0936201
• LogD (pH = 7.4): -0.61192113
• Log P: 2.4440079
• 摩尔折射率: 106.6264 cm^3
• 极化性: 40.22329 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.15
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4