3-[(3R,4S)-1-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 315413
• 分子式: C18H26ClN3O4
• 平均质量: 383.86974
• 单一同位素质量: 383.16118401
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCOCC3)CC2)CCC(=O)O)n(cc(c1)Cl)C
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1cc(cn1C)Cl
• InChI: InChI=1S/C18H26ClN3O4/c1-20-12-14(19)10-16(20)18(25)22-5-4-15(21-6-8-26-9-7-21)13(11-22)2-3-17(23)24/h10,12-13,15H,2-9,11H2,1H3,(H,23,24)/t13-,15+/m1/s1
• InChIKey: WNRCVGSGPXPRKW-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-1-[(4-chloro-1-methyl-1H-pyrrol-2-yl)carbonyl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7170973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7490376
• LogD (pH = 7.4): -1.90364
• Log P: -1.7507097
• 摩尔折射率: 99.077 cm^3
• 极化性: 37.988293 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.96
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 5