3-[(3R,4S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 482212
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1(C(=O)c2[nH]c(cc2)CC)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCOCC1
• InChI: InChI=1S/C19H29N3O4/c1-2-15-4-5-16(20-15)19(25)22-8-7-17(21-9-11-26-12-10-21)14(13-22)3-6-18(23)24/h4-5,14,17,20H,2-3,6-13H2,1H3,(H,23,24)/t14-,17+/m1/s1
• InChIKey: ZDFGQRVMIWDIEM-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-1-[(5-ethyl-1H-pyrrol-2-yl)carbonyl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.943679
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8390118
• LogD (pH = 7.4): -1.9843403
• Log P: -1.8376309
• 摩尔折射率: 99.0492 cm^3
• 极化性: 37.890663 Å^3
• 极化表面积: 85.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.58
• 极化表面积: 85.87 Å^2
• 可自由旋转的化学键: 6