[(3R,5R)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol

• ChemBase编号: 612538
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: N1(c2c3c(ncn2)CCC3)C[C@H](C[C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@H]1C[C@@H](CO)CN(C1)c1ncnc2c1CCC2)C
• InChI: InChI=1S/C18H30N4O2/c1-21(6-7-24-2)9-14-8-15(12-23)11-22(10-14)18-16-4-3-5-17(16)19-13-20-18/h13-15,23H,3-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: IONZCWRDOPMQFP-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• 别名: ((3R*,5R*)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.430139
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.561007
• LogD (pH = 7.4): -0.81967753
• Log P: 1.0856774
• 摩尔折射率: 97.4371 cm^3
• 极化性: 36.68574 Å^3
• 极化表面积: 61.72 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: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -0.34
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7