(3R,4R)-1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase编号: 615448
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1C[C@H]([C@H](N2CCOCC2)CC1)O
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CC[C@H]([C@@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C17H27N5O2/c1-18-16-12-3-2-4-13(12)19-17(20-16)22-6-5-14(15(23)11-22)21-7-9-24-10-8-21/h14-15,23H,2-11H2,1H3,(H,18,19,20)/t14-,15-/m1/s1
• InChIKey: KSWPYHASDWLRSV-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-4-(morpholin-4-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-(4-morpholinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204324
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.0628805
• LogD (pH = 7.4): 0.54821676
• Log P: 0.9034135
• 摩尔折射率: 95.6843 cm^3
• 极化性: 35.274082 Å^3
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.04
• LOG S: -2.37
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 3