(1S,4S)-2-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 667118
• 分子式: C18H21N3
• 平均质量: 279.37944
• 单一同位素质量: 279.17354769
• SMILES: N1([C@@H]2C[C@@H](C1)CC2)Cc1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C18H21N3/c1-13-3-2-4-16(7-13)18-19-9-15(10-20-18)12-21-11-14-5-6-17(21)8-14/h2-4,7,9-10,14,17H,5-6,8,11-12H2,1H3/t14-,17-/m0/s1
• InChIKey: YGWTYZBZSPPCRL-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-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): 0.42803606
• LogD (pH = 7.4): 2.1366057
• Log P: 3.5988543
• 摩尔折射率: 96.2695 cm^3
• 极化性: 33.58391 Å^3
• 极化表面积: 29.02 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: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -2.85
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3