(1R,2R,4R)-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 746239
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(c(CNC(=O)[C@H]2[C@H]3C=C[C@@H](C2)C3)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C22H26N4O/c1-26(12-9-19-6-2-3-10-23-19)21-18(5-4-11-24-21)15-25-22(27)20-14-16-7-8-17(20)13-16/h2-8,10-11,16-17,20H,9,12-15H2,1H3,(H,25,27)/t16-,17+,20-/m1/s1
• InChIKey: ABVXVGSVHPOXPP-FUHIMQAGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.283175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6803992
• LogD (pH = 7.4): 2.614888
• Log P: 2.6452994
• 摩尔折射率: 108.2061 cm^3
• 极化性: 40.794643 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -5.12
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7