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

• ChemBase编号: 600363
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)C2CCN(C(=O)Cc3ccccc3)CC2)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)C1CCN(CC1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C21H27N3O3/c25-19-13-17-6-7-18(14-22-19)24(17)21(27)16-8-10-23(11-9-16)20(26)12-15-4-2-1-3-5-15/h1-5,16-18H,6-14H2,(H,22,25)/t17-,18+/m1/s1
• InChIKey: NZGDDMCUQTXQMV-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.281297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45045868
• LogD (pH = 7.4): 0.45045987
• Log P: 0.45045996
• 摩尔折射率: 101.394 cm^3
• 极化性: 39.402832 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.03
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3