N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-(pyrimidin-2-yl)piperidin-4-amine

• ChemBase编号: 787116
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: c1(N2CCC(NC[C@H]3[C@H]4C=C[C@H](C4)C3)CC2)ncccn1
• Canonical SMILES: N(C1CCN(CC1)c1ncccn1)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C17H24N4/c1-6-18-17(19-7-1)21-8-4-16(5-9-21)20-12-15-11-13-2-3-14(15)10-13/h1-3,6-7,13-16,20H,4-5,8-12H2/t13-,14+,15+/m1/s1
• InChIKey: IZIYIGKKHMUMER-ILXRZTDVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-(pyrimidin-2-yl)piperidin-4-amine
• IUPAC传统名: N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-(pyrimidin-2-yl)piperidin-4-amine
• 别名: N-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-pyrimidin-2-ylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3420434
• LogD (pH = 7.4): -1.1139574
• Log P: 1.8984288
• 摩尔折射率: 86.8089 cm^3
• 极化性: 32.722504 Å^3
• 极化表面积: 41.05 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: 1
• Log P: 2.97
• LOG S: -2.8
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4