N,N-dimethyl-2-[(1S,5R)-7-oxo-3-(4-propylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 653493
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3ccc(cc3)CCC)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CCCc1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C21H29N3O3/c1-4-5-15-6-8-16(9-7-15)20(26)23-12-17-10-11-18(13-23)24(21(17)27)14-19(25)22(2)3/h6-9,17-18H,4-5,10-14H2,1-3H3/t17-,18+/m0/s1
• InChIKey: OSDQZBIEKXMYIT-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-(4-propylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-(4-propylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-[(1S*,5R*)-7-oxo-3-(4-propylbenzoyl)-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): 1.5498593
• LogD (pH = 7.4): 1.5498595
• Log P: 1.5498595
• 摩尔折射率: 104.4179 cm^3
• 极化性: 39.835876 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.78
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5