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

• ChemBase编号: 768553
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1(N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)c2c(nc(n1)C)CCC2
• Canonical SMILES: Cc1nc(N2CC[C@@]([C@@H](C2)C)(O)C2CCOCC2)c2c(n1)CCC2
• InChI: InChI=1S/C19H29N3O2/c1-13-12-22(9-8-19(13,23)15-6-10-24-11-7-15)18-16-4-3-5-17(16)20-14(2)21-18/h13,15,23H,3-12H2,1-2H3/t13-,19+/m1/s1
• InChIKey: KBHZGQUSTBVGGZ-YJYMSZOUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-1-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-1-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.271528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1928827
• LogD (pH = 7.4): 2.1790984
• Log P: 2.2331166
• 摩尔折射率: 95.87 cm^3
• 极化性: 36.195755 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.36
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2