1-[(1S,5R)-6-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 352706
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(C(=O)c2c(nc(nc2)C2CC2)C)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C18H24N4O2/c1-11-16(7-19-17(20-11)14-4-5-14)18(24)22-9-13-3-6-15(22)10-21(8-13)12(2)23/h7,13-15H,3-6,8-10H2,1-2H3/t13-,15+/m0/s1
• InChIKey: NIJHNKHBVRTRTC-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-[(2-cyclopropyl-4-methylpyrimidin-5-yl)carbonyl]-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): 0.4274262
• LogD (pH = 7.4): 0.42751977
• Log P: 0.42752096
• 摩尔折射率: 90.3519 cm^3
• 极化性: 34.21432 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.36
• LOG S: -2.6
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2