(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-{[2-(ethylamino)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 646086
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cnc(nc1)NCC)Cc1c(onc1C)C
• Canonical SMILES: CCNc1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C20H28N6O2/c1-4-21-20-22-7-15(8-23-20)9-25-10-16-5-6-17(11-25)26(19(16)27)12-18-13(2)24-28-14(18)3/h7-8,16-17H,4-6,9-12H2,1-3H3,(H,21,22,23)/t16-,17+/m0/s1
• InChIKey: WXFRRKDVXMFGEM-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-{[2-(ethylamino)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-{[2-(ethylamino)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-{[2-(ethylamino)-5-pyrimidinyl]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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.84477556
• LogD (pH = 7.4): 0.52784735
• Log P: 0.6771241
• 摩尔折射率: 109.4939 cm^3
• 极化性: 40.33788 Å^3
• 极化表面积: 87.39 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: 6
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.51
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 6