3-[(3R,4S)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 674672
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: c1(N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)nc(cc(n1)C)C1CCC1
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C22H35N5O2/c1-16-14-19(17-4-3-5-17)24-22(23-16)27-9-8-20(18(15-27)6-7-21(28)29)26-12-10-25(2)11-13-26/h14,17-18,20H,3-13,15H2,1-2H3,(H,28,29)/t18-,20+/m1/s1
• InChIKey: BBPZQZMXORPWJG-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.5837543
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.53082436
• LogD (pH = 7.4): -0.4987244
• Log P: -0.49086854
• 摩尔折射率: 115.0651 cm^3
• 极化性: 44.052128 Å^3
• 极化表面积: 72.8 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: 2.38
• LOG S: -6.23
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6