(3S,4R)-3-benzyl-4-methyl-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 758466
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(N2C[C@@H]([C@@](CC2)(O)C)Cc2ccccc2)c2c(ncn1)[nH]cc2
• Canonical SMILES: C[C@@]1(O)CCN(C[C@@H]1Cc1ccccc1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C19H22N4O/c1-19(24)8-10-23(12-15(19)11-14-5-3-2-4-6-14)18-16-7-9-20-17(16)21-13-22-18/h2-7,9,13,15,24H,8,10-12H2,1H3,(H,20,21,22)/t15-,19+/m0/s1
• InChIKey: SUZCXBIXQAQFBV-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-benzyl-4-methyl-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-benzyl-4-methyl-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-ol
• 别名: (3S*,4R*)-3-benzyl-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.531925
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.375418
• LogD (pH = 7.4): 2.680552
• Log P: 2.8747933
• 摩尔折射率: 95.9784 cm^3
• 极化性: 36.52463 Å^3
• 极化表面积: 65.04 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: 3
• 质子供体: 2
• Log P: 2.84
• LOG S: -3.98
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3