(1S,5R)-6-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 531380
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)N2[C@H]3CN(c4ncccn4)C[C@@H](C2)CC3)cc(oc1C)C(C)C
• Canonical SMILES: O=C(c1cc(oc1C)C(C)C)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C20H26N4O2/c1-13(2)18-9-17(14(3)26-18)19(25)24-11-15-5-6-16(24)12-23(10-15)20-21-7-4-8-22-20/h4,7-9,13,15-16H,5-6,10-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: KNGIXFMVMOYQML-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-isopropyl-2-methylfuran-3-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(5-isopropyl-2-methyl-3-furoyl)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.759549
• LogD (pH = 7.4): 2.761676
• Log P: 2.7617033
• 摩尔折射率: 101.7185 cm^3
• 极化性: 37.635784 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 3.48
• LOG S: -4.76
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3