(3R,4R)-3,4-dimethyl-1-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol

• ChemBase编号: 560093
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: n1c(nc(cc1N1C[C@@]([C@@H](C1)C)(O)C)C)N1CCCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCCC1)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C16H26N4O/c1-12-10-20(11-16(12,3)21)14-9-13(2)17-15(18-14)19-7-5-4-6-8-19/h9,12,21H,4-8,10-11H2,1-3H3/t12-,16+/m1/s1
• InChIKey: YGMJZIRZQAQMOS-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3,4-dimethyl-1-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3,4-dimethyl-1-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3,4-dimethyl-1-[6-methyl-2-(1-piperidinyl)-4-pyrimidinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.371832
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.81559426
• LogD (pH = 7.4): 2.1204195
• Log P: 2.538803
• 摩尔折射率: 86.486 cm^3
• 极化性: 31.99712 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.73
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 2