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

• ChemBase编号: 544806
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: N1(C(=O)[C@@H]2CN(c3c4c(ncn3)[nH]cc4)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C20H21N5O/c26-20-15-6-7-16(25(20)10-14-4-2-1-3-5-14)12-24(11-15)19-17-8-9-21-18(17)22-13-23-19/h1-5,8-9,13,15-16H,6-7,10-12H2,(H,21,22,23)/t15-,16+/m0/s1
• InChIKey: OCVCAUVSSJWICX-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.56171
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2090229
• LogD (pH = 7.4): 2.5105615
• Log P: 2.7006037
• 摩尔折射率: 100.6608 cm^3
• 极化性: 38.294693 Å^3
• 极化表面积: 65.12 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: 1.84
• LOG S: -3.31
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3