N,N-dimethyl-2-[(1S,5R)-6-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 730672
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(C(=O)N2[C@H]3CN(CC(=O)N(C)C)C[C@@H](C2)CC3)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C)C
• InChI: InChI=1S/C19H31N5O2/c1-5-8-23-12-17(14(2)20-23)19(26)24-10-15-6-7-16(24)11-22(9-15)13-18(25)21(3)4/h12,15-16H,5-11,13H2,1-4H3/t15-,16+/m0/s1
• InChIKey: JTDIVTSPEZXZAB-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-(3-methyl-1-propylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-6-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-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): -1.5021826
• LogD (pH = 7.4): 0.014098043
• Log P: 0.24539737
• 摩尔折射率: 113.269 cm^3
• 极化性: 38.734066 Å^3
• 极化表面积: 61.68 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: 4
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.16
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5