(1S,6R)-3-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 362386
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)CC(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(c1)C)CN1C[C@@H]2CC[C@H](CC1=O)N2
• InChI: InChI=1S/C20H29N5O2/c1-14-9-18(10-15(2)21-14)23-5-7-24(8-6-23)20(27)13-25-12-17-4-3-16(22-17)11-19(25)26/h9-10,16-17,22H,3-8,11-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: LQKDFOBUSTUKPG-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 19.450895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.7030034
• LogD (pH = 7.4): -4.5830407
• Log P: -0.58196574
• 摩尔折射率: 103.2803 cm^3
• 极化性: 39.80669 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 3
• 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: -2.42
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 3