(1S,5R)-6-(cyclobutylmethyl)-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 781311
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)C1CCN(C(=O)c2cnccc2)CC1)CC1CCC1
• Canonical SMILES: O=C(c1cccnc1)N1CCC(CC1)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C23H32N4O2/c28-22(18-5-2-10-24-13-18)25-11-8-20(9-12-25)26-15-19-6-7-21(16-26)27(23(19)29)14-17-3-1-4-17/h2,5,10,13,17,19-21H,1,3-4,6-9,11-12,14-16H2/t19-,21+/m0/s1
• InChIKey: BYMWEHCYWIGUPU-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[1-(3-pyridinylcarbonyl)-4-piperidinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8518434
• LogD (pH = 7.4): -0.10431084
• Log P: 1.0631876
• 摩尔折射率: 112.3117 cm^3
• 极化性: 43.393562 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.98
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4