3-[(3R,4S)-1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 573897
• 分子式: C21H34N6O2
• 平均质量: 402.53366
• 单一同位素质量: 402.27432436
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C21H34N6O2/c1-22-20-16-4-3-5-17(16)23-21(24-20)27-9-8-18(15(14-27)6-7-19(28)29)26-12-10-25(2)11-13-26/h15,18H,3-14H2,1-2H3,(H,28,29)(H,22,23,24)/t15-,18+/m1/s1
• InChIKey: AKQCZJVINSZZPU-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.632804
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.4683957
• LogD (pH = 7.4): -1.1802385
• Log P: -1.0885412
• 摩尔折射率: 116.8466 cm^3
• 极化性: 43.357235 Å^3
• 极化表面积: 84.83 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: 2
• Log P: 2.52
• LOG S: -6.36
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6