N,N-dimethyl-2-[(1S,5R)-7-oxo-3-(1-phenylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 557615
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C1(C(=O)N2C[C@H]3C(=O)N(CC(=O)N(C)C)[C@@H](C2)CC3)(CC1)c1ccccc1
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)C1(CC1)c1ccccc1)C
• InChI: InChI=1S/C21H27N3O3/c1-22(2)18(25)14-24-17-9-8-15(19(24)26)12-23(13-17)20(27)21(10-11-21)16-6-4-3-5-7-16/h3-7,15,17H,8-14H2,1-2H3/t15-,17+/m0/s1
• InChIKey: UMAYPGYYPZIMIU-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-(1-phenylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-(1-phenylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-7-oxo-3-[(1-phenylcyclopropyl)carbonyl]-3,6-diazabicyclo[3.2.2]non-6-yl}acetamide

理论计算性质

JChem

• Acid pKa: 19.532808
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7627407
• LogD (pH = 7.4): 0.76274085
• Log P: 0.76274085
• 摩尔折射率: 101.4994 cm^3
• 极化性: 39.40189 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 0.77
• LOG S: -2.55
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4