2-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxo-N-phenylacetamide

• ChemBase编号: 822822
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)C(=O)Nc2ccccc2)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C20H27N3O2/c1-15(2)10-11-22-12-16-8-9-18(22)14-23(13-16)20(25)19(24)21-17-6-4-3-5-7-17/h3-7,10,16,18H,8-9,11-14H2,1-2H3,(H,21,24)/t16-,18-/m1/s1
• InChIKey: ZRMZEUQSAGUJPZ-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxo-N-phenylacetamide
• IUPAC传统名: 2-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxo-N-phenylacetamide
• 别名: 2-[(1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxo-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 11.264573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1660904
• LogD (pH = 7.4): 1.9245365
• Log P: 2.5894117
• 摩尔折射率: 101.3212 cm^3
• 极化性: 38.342304 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.0
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4