(3S,4S)-4-cyclopropyl-1-[3-methyl-4-(morpholin-4-yl)benzoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 337569
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(C(=O)c2cc(c(N3CCOCC3)cc2)C)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(c1ccc(c(c1)C)N1CCOCC1)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C20H26N2O4/c1-13-10-15(4-5-18(13)21-6-8-26-9-7-21)19(23)22-11-16(14-2-3-14)17(12-22)20(24)25/h4-5,10,14,16-17H,2-3,6-9,11-12H2,1H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: MILCOOZDQMPDIS-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[3-methyl-4-(morpholin-4-yl)benzoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[3-methyl-4-(morpholin-4-yl)benzoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[3-methyl-4-(4-morpholinyl)benzoyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.212442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7844179
• LogD (pH = 7.4): -0.9335699
• Log P: 2.0914872
• 摩尔折射率: 98.92 cm^3
• 极化性: 37.215633 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: 0.8
• LOG S: -2.5
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4