N-{2-oxo-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}propanamide

• ChemBase编号: 621592
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CNC(=O)CC)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: CCC(=O)NCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C21H31N3O2/c1-2-20(25)22-13-21(26)24-15-18-10-11-19(24)16-23(14-18)12-6-9-17-7-4-3-5-8-17/h3-5,7-8,18-19H,2,6,9-16H2,1H3,(H,22,25)/t18-,19+/m0/s1
• InChIKey: VIQWYMVZIAEUST-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-oxo-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}propanamide
• IUPAC传统名: N-{2-oxo-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}propanamide
• 别名: N-{2-oxo-2-[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}propanamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.344863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4097024
• LogD (pH = 7.4): 0.067625016
• Log P: 1.8872252
• 摩尔折射率: 103.5298 cm^3
• 极化性: 40.36114 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.14
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7