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

• ChemBase编号: 527077
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cnc(nc1)COC)CC1CCC1
• Canonical SMILES: COCc1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C19H28N4O2/c1-25-13-18-20-7-15(8-21-18)9-22-11-16-5-6-17(12-22)23(19(16)24)10-14-3-2-4-14/h7-8,14,16-17H,2-6,9-13H2,1H3/t16-,17+/m0/s1
• InChIKey: DHBPGEDAQATVNA-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.30697936
• LogD (pH = 7.4): 1.0563673
• Log P: 1.2012191
• 摩尔折射率: 96.4305 cm^3
• 极化性: 37.40271 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.23
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6