(1S,5R)-3-(4-aminopyrimidin-2-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 589716
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(ccn3)N)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: Nc1ccnc(n1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C17H20N6O/c18-15-6-8-20-17(21-15)22-9-12-4-5-14(11-22)23(16(12)24)10-13-3-1-2-7-19-13/h1-3,6-8,12,14H,4-5,9-11H2,(H2,18,20,21)/t12-,14+/m0/s1
• InChIKey: FBGLVIWMIDLGMU-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(4-aminopyrimidin-2-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(4-aminopyrimidin-2-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(4-amino-2-pyrimidinyl)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.32524502
• LogD (pH = 7.4): 0.767307
• Log P: 0.94803923
• 摩尔折射率: 91.589 cm^3
• 极化性: 34.006496 Å^3
• 极化表面积: 88.24 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: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -1.19
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 3