3-[(3R,4S)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 827370
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H28N4O4/c24-17(25)5-4-13-12-23(7-6-16(13)22-8-10-27-11-9-22)19(26)18-14-2-1-3-15(14)20-21-18/h13,16H,1-12H2,(H,20,21)(H,24,25)/t13-,16+/m1/s1
• InChIKey: UDNYNNIONYHONM-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-4-morpholin-4-yl-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.60432
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.115113
• LogD (pH = 7.4): -2.3014953
• Log P: -2.1191905
• 摩尔折射率: 100.9673 cm^3
• 极化性: 38.072056 Å^3
• 极化表面积: 98.76 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: 6
• 质子供体: 2
• Log P: -0.81
• LOG S: -2.56
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 5