(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 642346
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(ncc(CN2C[C@H]([C@@](CC2)(CCOC)O)C)cn1)N1CCCC1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C18H30N4O2/c1-15-13-21(9-5-18(15,23)6-10-24-2)14-16-11-19-17(20-12-16)22-7-3-4-8-22/h11-12,15,23H,3-10,13-14H2,1-2H3/t15-,18-/m1/s1
• InChIKey: IFEQWKOBRRTDTJ-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-{[2-(1-pyrrolidinyl)-5-pyrimidinyl]methyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.405619
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4296064
• LogD (pH = 7.4): 0.31624204
• Log P: 0.9178957
• 摩尔折射率: 97.1198 cm^3
• 极化性: 36.840008 Å^3
• 极化表面积: 61.72 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: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.22
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6