3-[(3R,4S)-1-[4-(dimethylamino)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 508458
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: n1c(N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)nccc1N(C)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)c1nccc(n1)N(C)C
• InChI: InChI=1S/C19H32N6O2/c1-22(2)17-6-8-20-19(21-17)25-9-7-16(15(14-25)4-5-18(26)27)24-12-10-23(3)11-13-24/h6,8,15-16H,4-5,7,9-14H2,1-3H3,(H,26,27)/t15-,16+/m1/s1
• InChIKey: XJAVPHBYXFUCSV-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6695871
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.3468797
• LogD (pH = 7.4): -1.3176419
• Log P: -1.2868634
• 摩尔折射率: 108.624 cm^3
• 极化性: 40.55786 Å^3
• 极化表面积: 76.04 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: 6
• 质子供体: 1
• Log P: 1.44
• LOG S: -5.25
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6