(1S,5R)-6-(2-methoxyethyl)-3-{[2-(propylamino)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 583317
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1cnc(nc1)NCCC)CCOC
• Canonical SMILES: CCCNc1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CCOC
• InChI: InChI=1S/C18H29N5O2/c1-3-6-19-18-20-9-14(10-21-18)11-22-12-15-4-5-16(13-22)23(17(15)24)7-8-25-2/h9-10,15-16H,3-8,11-13H2,1-2H3,(H,19,20,21)/t15-,16+/m0/s1
• InChIKey: UTRGNVXPFFEBEM-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-{[2-(propylamino)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-{[2-(propylamino)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-{[2-(propylamino)-5-pyrimidinyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 15.871958
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5764506
• LogD (pH = 7.4): 0.16167827
• Log P: 0.732721
• 摩尔折射率: 99.2656 cm^3
• 极化性: 37.438885 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.29
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8