2-{4-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 354030
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)C2CCN(CC(=O)N)CC2)[C@H]2C[C@H](N(C2)Cc2ccccc2)C1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N1C[C@@H]2C[C@H]1CN2Cc1ccccc1
• InChI: InChI=1S/C20H28N4O2/c21-19(25)14-22-8-6-16(7-9-22)20(26)24-13-17-10-18(24)12-23(17)11-15-4-2-1-3-5-15/h1-5,16-18H,6-14H2,(H2,21,25)/t17-,18-/m0/s1
• InChIKey: ZXZXRHKESKHUPS-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{4-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(4-{[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]hept-2-yl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.848938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5977848
• LogD (pH = 7.4): -0.4416414
• Log P: 0.15429196
• 摩尔折射率: 100.7919 cm^3
• 极化性: 39.39159 Å^3
• 极化表面积: 69.88 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: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.36
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 5