(1R,2R,4R)-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 766190
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C17H23N3O/c1-12-18-6-7-20(12)11-17(4-5-17)10-19-16(21)15-9-13-2-3-14(15)8-13/h2-3,6-7,13-15H,4-5,8-11H2,1H3,(H,19,21)/t13-,14+,15-/m1/s1
• InChIKey: YXILKIXKJLIYMI-QLFBSQMISA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.748943
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.19625792
• LogD (pH = 7.4): 0.96525437
• Log P: 1.2086126
• 摩尔折射率: 82.5791 cm^3
• 极化性: 31.625809 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.02
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5