(1S,6R)-9-[1-(pyrimidin-2-yl)piperidine-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 442999
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: N1(C(=O)C2CCN(c3ncccn3)CC2)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H23N5O2/c23-15-10-13-2-3-14(11-20-15)22(13)16(24)12-4-8-21(9-5-12)17-18-6-1-7-19-17/h1,6-7,12-14H,2-5,8-11H2,(H,20,23)/t13-,14+/m1/s1
• InChIKey: NYDKOZCQYQOUGZ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[1-(pyrimidin-2-yl)piperidine-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[1-(pyrimidin-2-yl)piperidine-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(1-pyrimidin-2-ylpiperidin-4-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.115887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.03336976
• LogD (pH = 7.4): 0.03559316
• Log P: 0.035621658
• 摩尔折射率: 89.5097 cm^3
• 极化性: 33.892376 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.4
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2