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

• ChemBase编号: 650014
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)c([nH]cc1)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C19H30N4O3/c1-14-16(5-7-20-14)19(26)23-8-6-17(15(13-23)3-4-18(24)25)22-11-9-21(2)10-12-22/h5,7,15,17,20H,3-4,6,8-13H2,1-2H3,(H,24,25)/t15-,17+/m1/s1
• InChIKey: IYGNLPDSOFCWAJ-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8633075
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2639463
• LogD (pH = 7.4): -2.2685182
• Log P: -2.2585444
• 摩尔折射率: 101.6233 cm^3
• 极化性: 38.703102 Å^3
• 极化表面积: 79.88 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: 2
• Log P: -1.12
• LOG S: -2.2
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 5