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

• ChemBase编号: 521356
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cnc(nc1)NCC)CC1CCC1
• Canonical SMILES: CCNc1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C19H29N5O/c1-2-20-19-21-8-15(9-22-19)10-23-12-16-6-7-17(13-23)24(18(16)25)11-14-4-3-5-14/h8-9,14,16-17H,2-7,10-13H2,1H3,(H,20,21,22)/t16-,17+/m0/s1
• InChIKey: UYDQRXZKEUFSAO-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15324949
• LogD (pH = 7.4): 1.2952435
• Log P: 1.4823201
• 摩尔折射率: 100.2411 cm^3
• 极化性: 37.848675 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.04
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6