(1R,2R,3S,4S)-3-amino-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}bicyclo[2.2.1]heptane-2-carboxamide

• ChemBase编号: 594964
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: [C@@H]1(C(=O)N(Cc2cc(n3nccc3)ccc2)C)[C@H]2C[C@@H]([C@@H]1N)CC2
• Canonical SMILES: N[C@H]1[C@H]2CC[C@@H]([C@H]1C(=O)N(Cc1cccc(c1)n1cccn1)C)C2
• InChI: InChI=1S/C19H24N4O/c1-22(19(24)17-14-6-7-15(11-14)18(17)20)12-13-4-2-5-16(10-13)23-9-3-8-21-23/h2-5,8-10,14-15,17-18H,6-7,11-12,20H2,1H3/t14-,15+,17-,18+/m1/s1
• InChIKey: PBSSXXSGOHGCHT-ATLSCFEFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,3S,4S)-3-amino-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}bicyclo[2.2.1]heptane-2-carboxamide
• IUPAC传统名: (1R,2R,3S,4S)-3-amino-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}bicyclo[2.2.1]heptane-2-carboxamide
• 别名: (1R*,2R*,3S*,4S*)-3-amino-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]bicyclo[2.2.1]heptane-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2353371
• LogD (pH = 7.4): -0.2526786
• Log P: 1.7468622
• 摩尔折射率: 94.2258 cm^3
• 极化性: 37.10172 Å^3
• 极化表面积: 64.15 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: 1.32
• LOG S: -2.69
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 4