(1R,2R,4R)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 405521
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(C(=O)CCNC(=O)[C@H]2[C@H]3C=C[C@@H](C2)C3)CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)CCNC(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C17H26N2O2/c1-12-5-8-19(9-6-12)16(20)4-7-18-17(21)15-11-13-2-3-14(15)10-13/h2-3,12-15H,4-11H2,1H3,(H,18,21)/t13-,14+,15-/m1/s1
• InChIKey: YZALYBHOLHWBSA-QLFBSQMISA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.928187
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1035024
• LogD (pH = 7.4): 1.1035028
• Log P: 1.1035028
• 摩尔折射率: 83.4656 cm^3
• 极化性: 32.03101 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.91
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4