1-(piperazin-1-yl)-2-[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 672154
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(CC(=O)N3CCNCC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1CCNCC1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C19H27N5O2/c25-18(22-9-7-20-8-10-22)14-23-11-15-4-5-16(23)13-24(12-15)19(26)17-3-1-2-6-21-17/h1-3,6,15-16,20H,4-5,7-14H2/t15-,16-/m1/s1
• InChIKey: NUQFFGGQRBYJFB-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperazin-1-yl)-2-[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 1-(piperazin-1-yl)-2-[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1R*,5R*)-6-[2-oxo-2-(1-piperazinyl)ethyl]-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.321681
• LogD (pH = 7.4): -1.2604401
• Log P: -0.5609137
• 摩尔折射率: 98.728 cm^3
• 极化性: 38.29588 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: 5
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.76
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 3