(1S,4S)-2-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 669491
• 分子式: C15H19N3O
• 平均质量: 257.33086
• 单一同位素质量: 257.15281224
• SMILES: N1(C(=O)c2c(nc(nc2)C2CC2)C)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C15H19N3O/c1-9-13(7-16-14(17-9)11-3-4-11)15(19)18-8-10-2-5-12(18)6-10/h7,10-12H,2-6,8H2,1H3/t10-,12-/m0/s1
• InChIKey: CHEGUELPEFUING-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-[(2-cyclopropyl-4-methylpyrimidin-5-yl)carbonyl]-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4884038
• LogD (pH = 7.4): 1.488497
• Log P: 1.4884982
• 摩尔折射率: 72.7614 cm^3
• 极化性: 27.457325 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 0.94
• LOG S: -1.88
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2