N,N-dimethyl-2-[(1S,5R)-6-[(1-propyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 592004
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: N1(Cc2n(ccn2)CCC)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: CCCn1ccnc1CN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C18H31N5O/c1-4-8-22-9-7-19-17(22)13-23-11-15-5-6-16(23)12-21(10-15)14-18(24)20(2)3/h7,9,15-16H,4-6,8,10-14H2,1-3H3/t15-,16+/m0/s1
• InChIKey: YJMBENIAQUDWHT-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-[(1-propyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-[(1-propylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-6-[(1-propyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4675841
• LogD (pH = 7.4): -0.33543354
• Log P: 0.507944
• 摩尔折射率: 96.6235 cm^3
• 极化性: 37.486423 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.47
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6