3-[(3R,4S)-1-(2,4-dimethylpyrimidine-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 348152
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: C(=O)(c1c(nc(nc1)C)C)N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C20H31N5O3/c1-14-17(12-21-15(2)22-14)20(28)25-7-6-18(16(13-25)4-5-19(26)27)24-10-8-23(3)9-11-24/h12,16,18H,4-11,13H2,1-3H3,(H,26,27)/t16-,18+/m1/s1
• InChIKey: SRHDHSLBCKBNQC-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(2,4-dimethylpyrimidine-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(2,4-dimethylpyrimidine-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[(2,4-dimethylpyrimidin-5-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6299877
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.0189822
• LogD (pH = 7.4): -3.0270379
• Log P: -3.0159335
• 摩尔折射率: 107.595 cm^3
• 极化性: 40.98478 Å^3
• 极化表面积: 89.87 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: 7
• 质子供体: 1
• Log P: -1.38
• LOG S: -2.17
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5