3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-N-(isoquinolin-5-ylmethyl)-N-methylpyridin-2-amine

• ChemBase编号: 453595
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: N1(C(=O)c2c(N(Cc3c4c(cncc4)ccc3)C)nccc2)[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: CN(c1ncccc1C(=O)N1C[C@@H]2C[C@H]1CC2)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C23H24N4O/c1-26(15-18-5-2-4-17-13-24-11-9-20(17)18)22-21(6-3-10-25-22)23(28)27-14-16-7-8-19(27)12-16/h2-6,9-11,13,16,19H,7-8,12,14-15H2,1H3/t16-,19+/m0/s1
• InChIKey: PGFJQRJLSKGJON-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-N-(isoquinolin-5-ylmethyl)-N-methylpyridin-2-amine
• IUPAC传统名: 3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-N-(isoquinolin-5-ylmethyl)-N-methylpyridin-2-amine
• 别名: 3-[(1R*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-N-(5-isoquinolinylmethyl)-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.805169
• LogD (pH = 7.4): 3.0502124
• Log P: 3.053918
• 摩尔折射率: 110.9731 cm^3
• 极化性: 42.898182 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.84
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4