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

• ChemBase编号: 792999
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)c(n(cc1)C)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)c1ccn(c1C)C
• InChI: InChI=1S/C20H32N4O3/c1-15-17(6-8-22(15)3)20(27)24-9-7-18(16(14-24)4-5-19(25)26)23-12-10-21(2)11-13-23/h6,8,16,18H,4-5,7,9-14H2,1-3H3,(H,25,26)/t16-,18+/m1/s1
• InChIKey: YGOYFKJUNULOQY-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8554928
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0401742
• LogD (pH = 7.4): -2.0449188
• Log P: -2.034872
• 摩尔折射率: 106.52 cm^3
• 极化性: 40.46047 Å^3
• 极化表面积: 69.02 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: -0.66
• LOG S: -2.69
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 5