(3S,4S)-N-(4-hexylphenyl)-3-hydroxy-4-(morpholin-4-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 425229
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(=O)Nc2ccc(cc2)CCCCCC)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: CCCCCCc1ccc(cc1)NC(=O)N1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C21H33N3O3/c1-2-3-4-5-6-17-7-9-18(10-8-17)22-21(26)24-15-19(20(25)16-24)23-11-13-27-14-12-23/h7-10,19-20,25H,2-6,11-16H2,1H3,(H,22,26)/t19-,20-/m0/s1
• InChIKey: YWPCEBWBTYEETQ-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-N-(4-hexylphenyl)-3-hydroxy-4-(morpholin-4-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-N-(4-hexylphenyl)-3-hydroxy-4-(morpholin-4-yl)pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-N-(4-hexylphenyl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.589726
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4000287
• LogD (pH = 7.4): 3.0964825
• Log P: 3.1190786
• 摩尔折射率: 108.1946 cm^3
• 极化性: 41.587048 Å^3
• 极化表面积: 65.04 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: 2.31
• LOG S: -3.91
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7