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

• ChemBase编号: 735154
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CNC(=O)C(C)C)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: CC(C(=O)NCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)C
• InChI: InChI=1S/C22H33N3O2/c1-17(2)22(27)23-13-21(26)25-15-19-10-11-20(25)16-24(14-19)12-6-9-18-7-4-3-5-8-18/h3-5,7-8,17,19-20H,6,9-16H2,1-2H3,(H,23,27)/t19-,20+/m0/s1
• InChIKey: RVTXASPWDUAHFI-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-oxo-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}propanamide
• IUPAC传统名: 2-methyl-N-{2-oxo-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}propanamide
• 别名: 2-methyl-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: 13.322792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.86671615
• LogD (pH = 7.4): 0.6106113
• Log P: 2.4302113
• 摩尔折射率: 108.1043 cm^3
• 极化性: 42.203617 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: 3.07
• LOG S: -4.53
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7