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

• ChemBase编号: 826774
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCOCC1
• InChI: InChI=1S/C21H33N3O4/c1-4-24-15(2)13-18(16(24)3)21(27)23-8-7-19(22-9-11-28-12-10-22)17(14-23)5-6-20(25)26/h13,17,19H,4-12,14H2,1-3H3,(H,25,26)/t17-,19+/m1/s1
• InChIKey: MACTVWQYNFNVPM-MJGOQNOKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8626573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5033325
• LogD (pH = 7.4): -1.6654229
• Log P: -1.5038074
• 摩尔折射率: 109.4427 cm^3
• 极化性: 41.4054 Å^3
• 极化表面积: 75.01 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: 1
• Log P: 0.61
• LOG S: -2.58
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 6