(1R,5R)-6-benzyl-3-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 408087
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: N1(c2c3c(ncn2)[nH]cc3)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C20H23N5/c1-2-4-15(5-3-1)10-24-11-16-6-7-17(24)13-25(12-16)20-18-8-9-21-19(18)22-14-23-20/h1-5,8-9,14,16-17H,6-7,10-13H2,(H,21,22,23)/t16-,17-/m1/s1
• InChIKey: FROZZNIPSZWQPR-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: 4-[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]-7H-pyrrolo[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.562191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10571894
• LogD (pH = 7.4): 2.6941276
• Log P: 3.3601398
• 摩尔折射率: 100.9876 cm^3
• 极化性: 38.635006 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 2.81
• LOG S: -3.02
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3