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

• ChemBase编号: 547314
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N1([C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)Cc1oc(cc1)CCC
• Canonical SMILES: CCCc1ccc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C19H31N3O2/c1-4-5-17-8-9-18(24-17)13-22-11-15-6-7-16(22)12-21(10-15)14-19(23)20(2)3/h8-9,15-16H,4-7,10-14H2,1-3H3/t15-,16+/m0/s1
• InChIKey: IDWFZAMTUBAYRV-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2123775
• LogD (pH = 7.4): 0.57396084
• Log P: 1.6771401
• 摩尔折射率: 96.838 cm^3
• 极化性: 37.539143 Å^3
• 极化表面积: 39.93 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: 2.12
• LOG S: -3.44
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 6