3-[(3R,4S)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 364894
• 分子式: C20H34N6O2
• 平均质量: 390.52296
• 单一同位素质量: 390.27432436
• SMILES: c1(ncc(CN2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)cn1)N(C)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C20H34N6O2/c1-23(2)20-21-12-16(13-22-20)14-25-7-6-18(17(15-25)4-5-19(27)28)26-10-8-24(3)9-11-26/h12-13,17-18H,4-11,14-15H2,1-3H3,(H,27,28)/t17-,18+/m1/s1
• InChIKey: SBVLVPWOHPRHQZ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8156233
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -3.8499947
• LogD (pH = 7.4): -2.2934268
• Log P: -2.1328833
• 摩尔折射率: 112.4246 cm^3
• 极化性: 42.778496 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.06
• LOG S: -4.17
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7